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 2zm6_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 0.000 174.819 174.900 -0.135 0.000 0.946 2 G CA 0.000 45.038 45.100 -0.103 0.000 0.502 3 K N 0.566 120.826 120.400 -0.233 0.000 2.296 3 K HA 0.150 4.470 4.320 0.000 0.000 0.200 3 K C 2.309 178.661 176.600 -0.413 0.000 1.048 3 K CA 0.888 56.948 56.287 -0.378 0.000 0.966 3 K CB 0.214 32.281 32.500 -0.720 0.000 0.754 3 K HN 0.212 nan 8.250 nan 0.000 0.466 4 G N 0.563 109.167 108.800 -0.327 0.000 2.744 4 G HA2 -0.132 3.828 3.960 0.000 0.000 0.211 4 G HA3 -0.132 3.828 3.960 0.000 0.000 0.211 4 G C 0.291 175.130 174.900 -0.102 0.000 1.146 4 G CA -0.166 44.797 45.100 -0.228 0.000 0.787 4 G HN 0.111 nan 8.290 nan 0.000 0.534 5 D N 1.692 122.028 120.400 -0.106 0.000 2.540 5 D HA -0.001 4.640 4.640 0.000 0.000 0.237 5 D C 1.900 178.153 176.300 -0.079 0.000 1.181 5 D CA -0.319 53.626 54.000 -0.093 0.000 1.119 5 D CB -0.036 40.703 40.800 -0.101 0.000 1.119 5 D HN 0.468 nan 8.370 nan 0.000 0.498 6 R N 1.780 122.253 120.500 -0.045 0.000 2.395 6 R HA -0.104 4.236 4.340 0.000 0.000 0.202 6 R C 0.915 177.155 176.300 -0.099 0.000 1.088 6 R CA 0.640 56.730 56.100 -0.017 0.000 1.090 6 R CB -0.349 29.968 30.300 0.028 0.000 0.876 6 R HN 0.217 nan 8.270 nan 0.000 0.477 7 R N -0.323 120.031 120.500 -0.242 0.000 2.629 7 R HA 0.152 4.492 4.340 0.000 0.000 0.408 7 R C -0.716 175.127 176.300 -0.762 0.000 1.057 7 R CA -0.194 55.520 56.100 -0.643 0.000 1.119 7 R CB 0.590 30.475 30.300 -0.691 0.000 1.403 7 R HN 0.210 nan 8.270 nan 0.000 0.576 8 T N -3.332 111.052 114.554 -0.283 0.000 2.883 8 T HA 0.386 4.736 4.350 0.000 0.000 0.284 8 T C 0.712 175.434 174.700 0.036 0.000 1.041 8 T CA -0.956 61.081 62.100 -0.107 0.000 1.007 8 T CB 2.159 70.986 68.868 -0.068 0.000 1.220 8 T HN 0.050 nan 8.240 nan 0.000 0.552 9 R N 0.520 121.065 120.500 0.074 0.000 2.126 9 R HA 0.062 4.402 4.340 0.000 0.000 0.224 9 R C 2.584 178.934 176.300 0.083 0.000 1.128 9 R CA 1.820 57.979 56.100 0.098 0.000 0.895 9 R CB -0.861 29.486 30.300 0.079 0.000 0.817 9 R HN 0.731 nan 8.270 nan 0.000 0.435 10 R N -0.584 119.953 120.500 0.062 0.000 2.117 10 R HA -0.094 4.247 4.340 0.000 0.000 0.243 10 R C 2.320 178.680 176.300 0.099 0.000 1.143 10 R CA 1.385 57.529 56.100 0.073 0.000 0.968 10 R CB -0.879 29.445 30.300 0.039 0.000 0.863 10 R HN 0.564 nan 8.270 nan 0.000 0.444 11 G N 1.245 110.078 108.800 0.055 0.000 2.545 11 G HA2 -0.340 3.620 3.960 0.000 0.000 0.222 11 G HA3 -0.340 3.620 3.960 0.000 0.000 0.222 11 G C 1.409 176.383 174.900 0.123 0.000 1.126 11 G CA 1.301 46.436 45.100 0.059 0.000 0.754 11 G HN 0.212 nan 8.290 nan 0.000 0.583 12 K N -0.209 120.251 120.400 0.100 0.000 2.168 12 K HA 0.322 4.642 4.320 0.000 0.000 0.201 12 K C 2.413 179.037 176.600 0.040 0.000 1.049 12 K CA 0.080 56.410 56.287 0.072 0.000 0.974 12 K CB -0.287 32.264 32.500 0.084 0.000 0.792 12 K HN 0.332 nan 8.250 nan 0.000 0.463 13 I N -0.421 120.192 120.570 0.071 0.000 2.236 13 I HA -0.312 3.858 4.170 0.000 0.000 0.249 13 I C 1.891 178.046 176.117 0.063 0.000 1.102 13 I CA 1.272 62.603 61.300 0.051 0.000 1.365 13 I CB -0.243 37.809 38.000 0.087 0.000 1.051 13 I HN 0.306 nan 8.210 nan 0.000 0.420 14 W N 2.111 123.385 121.300 -0.042 0.000 2.381 14 W HA -0.153 4.507 4.660 0.000 0.000 0.323 14 W C 2.710 179.195 176.519 -0.056 0.000 1.194 14 W CA 1.315 58.635 57.345 -0.041 0.000 1.296 14 W CB -0.430 29.010 29.460 -0.033 0.000 1.175 14 W HN -0.149 nan 8.180 nan 0.000 0.465 15 R N 0.177 120.646 120.500 -0.052 0.000 2.293 15 R HA 0.016 4.356 4.340 0.000 0.000 0.219 15 R C 1.715 177.862 176.300 -0.255 0.000 1.091 15 R CA 1.020 56.975 56.100 -0.241 0.000 1.004 15 R CB -0.867 29.412 30.300 -0.036 0.000 0.865 15 R HN 0.464 nan 8.270 nan 0.000 0.469 16 G N 1.025 109.685 108.800 -0.232 0.000 2.166 16 G HA2 -0.348 3.612 3.960 0.000 0.000 0.260 16 G HA3 -0.348 3.612 3.960 0.000 0.000 0.260 16 G C 0.368 175.013 174.900 -0.425 0.000 0.986 16 G CA 0.846 45.765 45.100 -0.302 0.000 0.683 16 G HN 0.499 nan 8.290 nan 0.000 0.527 17 T N -2.385 111.976 114.554 -0.322 0.000 2.824 17 T HA 0.690 5.040 4.350 0.000 0.000 0.277 17 T C -0.017 174.443 174.700 -0.400 0.000 0.975 17 T CA -0.583 61.343 62.100 -0.290 0.000 0.966 17 T CB 1.815 70.626 68.868 -0.096 0.000 1.054 17 T HN 0.306 nan 8.240 nan 0.000 0.533 18 Y N -1.210 119.111 120.300 0.035 0.000 2.562 18 Y HA 0.688 5.238 4.550 0.000 0.000 0.343 18 Y C 0.854 176.789 175.900 0.058 0.000 1.025 18 Y CA -0.632 57.494 58.100 0.044 0.000 1.082 18 Y CB 2.667 41.142 38.460 0.026 0.000 1.264 18 Y HN 1.225 nan 8.280 nan 0.000 0.478 19 G N 0.550 109.499 108.800 0.250 0.000 2.427 19 G HA2 0.095 4.055 3.960 0.000 0.000 0.306 19 G HA3 0.095 4.055 3.960 0.000 0.000 0.306 19 G C -0.578 174.377 174.900 0.093 0.000 1.280 19 G CA -0.893 44.309 45.100 0.170 0.000 0.837 19 G HN 0.525 nan 8.290 nan 0.000 0.482 20 K N -1.134 119.260 120.400 -0.009 0.000 2.360 20 K HA -0.053 4.267 4.320 0.000 0.000 0.201 20 K C 1.355 177.672 176.600 -0.473 0.000 1.046 20 K CA 1.679 57.797 56.287 -0.283 0.000 0.940 20 K CB -0.210 32.013 32.500 -0.461 0.000 0.748 20 K HN 0.509 nan 8.250 nan 0.000 0.465 21 Y N -0.700 119.633 120.300 0.054 0.000 2.503 21 Y HA 0.174 4.724 4.550 0.000 0.000 0.277 21 Y C 0.743 176.683 175.900 0.067 0.000 1.102 21 Y CA 0.008 58.139 58.100 0.053 0.000 1.261 21 Y CB 0.557 39.046 38.460 0.047 0.000 1.096 21 Y HN -0.160 nan 8.280 nan 0.000 0.546 22 R N 1.431 122.053 120.500 0.203 0.000 2.483 22 R HA 0.346 4.686 4.340 0.000 0.000 0.303 22 R C -3.301 173.105 176.300 0.177 0.000 0.987 22 R CA -1.811 54.408 56.100 0.198 0.000 0.881 22 R CB 1.797 32.256 30.300 0.264 0.000 1.177 22 R HN -0.064 nan 8.270 nan 0.000 0.451 23 P HA 0.445 nan 4.420 nan 0.000 0.319 23 P C -0.630 176.584 177.300 -0.144 0.000 1.291 23 P CA -0.731 62.356 63.100 -0.022 0.000 0.817 23 P CB 1.151 32.832 31.700 -0.032 0.000 1.349 24 R N -0.408 119.981 120.500 -0.185 0.000 2.515 24 R HA 0.317 4.657 4.340 0.000 0.000 0.294 24 R C 0.010 176.232 176.300 -0.131 0.000 1.021 24 R CA -0.129 55.828 56.100 -0.239 0.000 1.081 24 R CB -0.671 29.470 30.300 -0.265 0.000 1.263 24 R HN 0.541 nan 8.270 nan 0.000 0.557 25 K N 0.000 120.349 120.400 -0.084 0.000 2.780 25 K HA 0.000 4.320 4.320 0.000 0.000 0.191 25 K CA 0.000 56.256 56.287 -0.052 0.000 0.838 25 K CB 0.000 32.472 32.500 -0.046 0.000 1.064 25 K HN 0.000 nan 8.250 nan 0.000 0.543