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 1zbn_1_B DATA FIRST_RESID 1 DATA SEQUENCE GRRKKRGTRG KGRKIHY 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.945 3.960 -0.025 0.000 0.244 1 G C 0.000 174.878 174.900 -0.036 0.000 0.946 1 G CA 0.000 45.083 45.100 -0.029 0.000 0.502 2 R N 3.245 123.725 120.500 -0.033 0.000 2.842 2 R HA -0.019 4.300 4.340 -0.035 0.000 0.260 2 R C -0.644 175.623 176.300 -0.054 0.000 1.495 2 R CA 0.826 56.904 56.100 -0.037 0.000 1.024 2 R CB -1.458 28.825 30.300 -0.029 0.000 1.147 2 R HN 0.012 8.265 8.270 -0.028 0.000 0.553 3 R N 1.618 122.074 120.500 -0.073 0.000 2.888 3 R HA 0.013 4.286 4.340 -0.113 0.000 0.277 3 R C -1.274 174.926 176.300 -0.166 0.000 0.981 3 R CA -0.830 55.200 56.100 -0.116 0.000 0.841 3 R CB 1.526 31.759 30.300 -0.113 0.000 1.405 3 R HN -0.195 8.023 8.270 -0.065 0.012 0.472 4 K N -0.708 119.507 120.400 -0.308 0.000 2.127 4 K HA -0.310 3.749 4.320 -0.435 0.000 0.212 4 K C -0.250 176.218 176.600 -0.221 0.000 1.050 4 K CA 2.152 58.139 56.287 -0.499 0.000 0.929 4 K CB -0.388 31.354 32.500 -1.263 0.000 0.715 4 K HN 0.292 8.345 8.250 -0.327 0.000 0.457 5 K N -0.198 120.109 120.400 -0.155 0.000 4.669 5 K HA -0.260 4.025 4.320 -0.058 0.000 0.450 5 K C -0.283 176.309 176.600 -0.013 0.000 0.993 5 K CA 1.170 57.418 56.287 -0.065 0.000 1.007 5 K CB -1.211 31.259 32.500 -0.050 0.000 1.936 5 K HN 0.294 8.421 8.250 -0.182 0.013 0.293 6 R N 2.248 122.756 120.500 0.013 0.000 4.061 6 R HA -0.050 4.307 4.340 0.028 0.000 0.064 6 R C 0.601 176.910 176.300 0.014 0.000 0.748 6 R CA 0.584 56.709 56.100 0.042 0.000 2.017 6 R CB 1.141 31.516 30.300 0.124 0.000 1.493 6 R HN 0.063 8.333 8.270 -0.001 0.000 0.437 7 G N -0.290 108.515 108.800 0.009 0.000 5.206 7 G HA2 -0.430 3.499 3.960 -0.051 0.000 0.328 7 G HA3 -0.430 3.510 3.960 -0.033 0.000 0.328 7 G C -1.783 173.062 174.900 -0.092 0.000 1.382 7 G CA 1.071 46.146 45.100 -0.042 0.000 0.994 7 G HN 0.015 8.333 8.290 0.046 0.000 0.800 8 T N -0.479 114.039 114.554 -0.060 0.000 2.940 8 T HA 0.257 4.498 4.350 -0.108 0.045 0.288 8 T C -0.272 174.407 174.700 -0.035 0.000 1.033 8 T CA -2.472 59.589 62.100 -0.064 0.000 1.033 8 T CB 2.152 70.995 68.868 -0.041 0.000 1.079 8 T HN -0.355 7.841 8.240 -0.035 0.023 0.496 9 R N -0.047 120.436 120.500 -0.028 0.000 2.363 9 R HA -0.008 4.327 4.340 -0.008 0.000 0.236 9 R C 0.446 176.743 176.300 -0.005 0.000 0.966 9 R CA -0.034 56.060 56.100 -0.011 0.000 1.100 9 R CB -0.594 29.702 30.300 -0.006 0.000 1.125 9 R HN 0.539 8.872 8.270 -0.033 -0.083 0.514 10 G N -1.432 107.365 108.800 -0.006 0.000 2.184 10 G HA2 -0.282 3.676 3.960 -0.003 0.000 0.206 10 G HA3 -0.282 3.678 3.960 -0.001 0.000 0.206 10 G C -0.725 174.174 174.900 -0.001 0.000 0.995 10 G CA 0.301 45.399 45.100 -0.003 0.000 0.651 10 G HN -0.533 7.655 8.290 -0.011 0.095 0.511 11 K N -0.792 119.607 120.400 -0.001 0.000 3.413 11 K HA 0.104 4.425 4.320 0.001 0.000 0.170 11 K C -0.630 175.972 176.600 0.003 0.000 1.005 11 K CA -0.811 55.477 56.287 0.001 0.000 0.925 11 K CB -0.499 32.004 32.500 0.004 0.000 0.686 11 K HN -0.463 7.785 8.250 -0.004 0.000 0.432 12 G N -0.561 108.238 108.800 -0.001 0.000 2.168 12 G HA2 -0.402 3.555 3.960 -0.006 0.000 0.257 12 G HA3 -0.402 3.562 3.960 0.006 0.000 0.257 12 G C 0.393 175.298 174.900 0.009 0.000 0.997 12 G CA 0.909 46.010 45.100 0.001 0.000 0.708 12 G HN 0.047 8.333 8.290 -0.005 0.000 0.520 13 R N -1.864 118.640 120.500 0.006 0.000 2.236 13 R HA -0.278 4.088 4.340 0.043 0.000 0.208 13 R C -0.225 176.088 176.300 0.021 0.000 1.036 13 R CA 1.018 57.133 56.100 0.025 0.000 1.001 13 R CB 0.050 30.362 30.300 0.019 0.000 0.896 13 R HN 0.125 8.348 8.270 -0.001 0.047 0.464 14 K N -5.902 114.457 120.400 -0.069 0.000 0.847 14 K HA -0.359 3.882 4.320 -0.235 -0.063 0.800 14 K C 0.313 176.677 176.600 -0.393 0.000 2.306 14 K CA 1.480 57.598 56.287 -0.282 0.000 1.514 14 K CB -0.586 31.695 32.500 -0.365 0.000 2.737 14 K HN -0.561 7.609 8.250 -0.050 0.050 0.219 15 I N -2.158 118.010 120.570 -0.670 0.000 4.046 15 I HA -0.031 4.048 4.170 -0.152 0.000 0.285 15 I C -1.058 174.950 176.117 -0.182 0.000 1.183 15 I CA -0.077 61.043 61.300 -0.300 0.000 1.337 15 I CB 2.020 39.989 38.000 -0.051 0.000 1.478 15 I HN 0.328 8.068 8.210 -0.784 0.000 0.452 16 H N -0.676 118.436 119.070 0.071 0.000 2.500 16 H HA -0.388 4.231 4.556 0.105 0.000 0.292 16 H C -0.690 174.680 175.328 0.070 0.000 0.829 16 H CA 0.058 56.151 56.048 0.075 0.000 0.949 16 H CB -2.364 27.415 29.762 0.029 0.000 1.563 16 H HN 0.009 8.022 8.280 -0.445 0.000 0.297 17 Y N 0.000 120.355 120.300 0.091 0.000 0.000 17 Y HA 0.000 4.588 4.550 0.063 0.000 0.000 17 Y CA 0.000 58.136 58.100 0.061 0.000 0.000 17 Y CB 0.000 38.478 38.460 0.031 0.000 0.000 17 Y HN 0.000 8.534 8.280 0.424 0.000 0.000