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 1ibm_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 0.000 174.810 174.900 -0.150 0.000 0.946 2 G CA 0.000 45.034 45.100 -0.111 0.000 0.502 3 K N 0.181 120.469 120.400 -0.186 0.000 2.520 3 K HA -0.009 4.311 4.320 0.000 0.000 0.197 3 K C 1.691 178.013 176.600 -0.464 0.000 1.044 3 K CA 1.629 57.748 56.287 -0.280 0.000 0.938 3 K CB -0.415 31.883 32.500 -0.336 0.000 0.767 3 K HN 0.454 nan 8.250 nan 0.000 0.481 4 G N -0.471 108.103 108.800 -0.376 0.000 3.192 4 G HA2 -0.064 3.896 3.960 0.000 0.000 0.239 4 G HA3 -0.064 3.896 3.960 0.000 0.000 0.239 4 G C -0.417 174.350 174.900 -0.220 0.000 1.084 4 G CA -0.338 44.526 45.100 -0.394 0.000 0.784 4 G HN 0.178 nan 8.290 nan 0.000 0.540 5 D N 1.710 122.006 120.400 -0.174 0.000 2.352 5 D HA 0.058 4.698 4.640 0.000 0.000 0.245 5 D C 1.940 178.160 176.300 -0.133 0.000 1.224 5 D CA -0.516 53.397 54.000 -0.145 0.000 0.879 5 D CB 0.761 41.474 40.800 -0.144 0.000 1.057 5 D HN 0.394 nan 8.370 nan 0.000 0.491 6 R N 3.473 123.908 120.500 -0.109 0.000 2.170 6 R HA -0.168 4.172 4.340 0.000 0.000 0.242 6 R C 0.333 176.545 176.300 -0.146 0.000 1.145 6 R CA 1.014 57.068 56.100 -0.075 0.000 0.984 6 R CB -0.345 29.931 30.300 -0.039 0.000 0.869 6 R HN 0.276 nan 8.270 nan 0.000 0.455 7 R N 1.492 121.806 120.500 -0.311 0.000 3.559 7 R HA 0.344 4.684 4.340 0.000 0.000 0.273 7 R C -1.078 174.815 176.300 -0.678 0.000 1.423 7 R CA -0.353 55.295 56.100 -0.753 0.000 1.581 7 R CB 0.944 30.534 30.300 -1.182 0.000 1.338 7 R HN -0.036 nan 8.270 nan 0.000 0.667 8 T N -0.541 113.855 114.554 -0.264 0.000 2.792 8 T HA 0.202 4.552 4.350 0.000 0.000 0.303 8 T C 0.258 174.980 174.700 0.037 0.000 1.310 8 T CA -0.966 61.083 62.100 -0.086 0.000 1.007 8 T CB 2.371 71.188 68.868 -0.085 0.000 1.335 8 T HN 0.284 nan 8.240 nan 0.000 0.504 9 R N 1.073 121.612 120.500 0.066 0.000 2.082 9 R HA 0.104 4.444 4.340 0.000 0.000 0.228 9 R C 2.153 178.478 176.300 0.041 0.000 1.140 9 R CA 1.779 57.922 56.100 0.071 0.000 0.920 9 R CB -0.397 29.940 30.300 0.062 0.000 0.828 9 R HN 0.540 nan 8.270 nan 0.000 0.430 10 R N -0.419 120.097 120.500 0.028 0.000 2.211 10 R HA -0.081 4.259 4.340 0.000 0.000 0.240 10 R C 2.120 178.446 176.300 0.043 0.000 1.144 10 R CA 1.238 57.358 56.100 0.032 0.000 0.992 10 R CB -0.560 29.746 30.300 0.011 0.000 0.869 10 R HN 0.545 nan 8.270 nan 0.000 0.462 11 G N 0.904 109.711 108.800 0.011 0.000 2.464 11 G HA2 -0.266 3.694 3.960 0.000 0.000 0.214 11 G HA3 -0.266 3.694 3.960 0.000 0.000 0.214 11 G C 1.201 176.144 174.900 0.071 0.000 1.218 11 G CA 0.572 45.676 45.100 0.007 0.000 0.794 11 G HN 0.118 nan 8.290 nan 0.000 0.542 12 K N 0.441 120.867 120.400 0.043 0.000 2.032 12 K HA 0.030 4.350 4.320 0.000 0.000 0.209 12 K C 2.435 179.027 176.600 -0.014 0.000 1.048 12 K CA 0.807 57.109 56.287 0.024 0.000 0.927 12 K CB -0.581 31.925 32.500 0.011 0.000 0.712 12 K HN 0.436 nan 8.250 nan 0.000 0.441 13 I N -1.133 119.421 120.570 -0.026 0.000 2.145 13 I HA -0.332 3.838 4.170 0.000 0.000 0.244 13 I C 2.107 178.235 176.117 0.018 0.000 1.075 13 I CA 1.636 62.904 61.300 -0.055 0.000 1.332 13 I CB -0.428 37.566 38.000 -0.010 0.000 1.033 13 I HN 0.318 nan 8.210 nan 0.000 0.410 14 W N 2.094 123.350 121.300 -0.074 0.000 2.333 14 W HA -0.188 4.472 4.660 -0.000 0.000 0.316 14 W C 2.500 178.986 176.519 -0.055 0.000 1.215 14 W CA 1.453 58.765 57.345 -0.055 0.000 1.278 14 W CB -0.148 29.285 29.460 -0.044 0.000 1.154 14 W HN -0.097 nan 8.180 nan 0.000 0.486 15 R N 0.286 120.919 120.500 0.222 0.000 2.328 15 R HA 0.068 4.408 4.340 0.000 0.000 0.206 15 R C 1.398 177.662 176.300 -0.060 0.000 0.990 15 R CA 0.739 56.882 56.100 0.071 0.000 1.085 15 R CB -0.955 29.448 30.300 0.172 0.000 0.998 15 R HN 0.360 nan 8.270 nan 0.000 0.484 16 G N 2.065 110.797 108.800 -0.113 0.000 2.321 16 G HA2 -0.343 3.617 3.960 0.000 0.000 0.287 16 G HA3 -0.343 3.617 3.960 0.000 0.000 0.287 16 G C 0.352 175.167 174.900 -0.142 0.000 1.018 16 G CA 1.152 46.163 45.100 -0.149 0.000 0.855 16 G HN 0.493 nan 8.290 nan 0.000 0.507 17 T N -3.221 111.250 114.554 -0.139 0.000 2.919 17 T HA 0.772 5.122 4.350 0.000 0.000 0.282 17 T C -0.488 174.077 174.700 -0.224 0.000 1.020 17 T CA -0.988 61.067 62.100 -0.075 0.000 0.994 17 T CB 2.211 71.096 68.868 0.027 0.000 1.180 17 T HN 0.362 nan 8.240 nan 0.000 0.566 18 Y N -1.434 118.896 120.300 0.050 0.000 2.492 18 Y HA 0.684 5.234 4.550 0.000 0.000 0.346 18 Y C 0.621 176.557 175.900 0.060 0.000 0.997 18 Y CA -0.446 57.685 58.100 0.051 0.000 1.025 18 Y CB 2.749 41.228 38.460 0.033 0.000 1.263 18 Y HN 1.279 nan 8.280 nan 0.000 0.454 19 G N 1.089 110.030 108.800 0.235 0.000 2.494 19 G HA2 0.136 4.096 3.960 0.000 0.000 0.308 19 G HA3 0.136 4.096 3.960 0.000 0.000 0.308 19 G C -0.327 174.632 174.900 0.098 0.000 1.263 19 G CA -0.723 44.473 45.100 0.161 0.000 0.840 19 G HN 0.530 nan 8.290 nan 0.000 0.479 20 K N -1.140 119.273 120.400 0.023 0.000 2.160 20 K HA -0.108 4.212 4.320 0.000 0.000 0.206 20 K C 1.409 177.824 176.600 -0.308 0.000 1.047 20 K CA 2.054 58.228 56.287 -0.189 0.000 0.930 20 K CB -0.291 31.995 32.500 -0.355 0.000 0.720 20 K HN 0.472 nan 8.250 nan 0.000 0.450 21 Y N -0.521 119.806 120.300 0.045 0.000 2.466 21 Y HA 0.226 4.776 4.550 0.000 0.000 0.272 21 Y C 0.385 176.315 175.900 0.050 0.000 1.169 21 Y CA -0.082 58.042 58.100 0.039 0.000 1.285 21 Y CB 0.694 39.170 38.460 0.028 0.000 1.078 21 Y HN -0.092 nan 8.280 nan 0.000 0.523 22 R N 0.752 121.359 120.500 0.178 0.000 3.179 22 R HA 0.233 4.573 4.340 0.000 0.000 0.231 22 R C -3.509 172.948 176.300 0.261 0.000 1.796 22 R CA -1.435 54.772 56.100 0.179 0.000 1.233 22 R CB 0.862 31.235 30.300 0.122 0.000 1.545 22 R HN -0.059 nan 8.270 nan 0.000 0.552 23 P HA 0.219 nan 4.420 nan 0.000 0.274 23 P C -0.123 177.240 177.300 0.106 0.000 1.246 23 P CA -0.440 62.734 63.100 0.123 0.000 0.795 23 P CB 0.670 32.394 31.700 0.040 0.000 1.006 24 R N 1.043 121.480 120.500 -0.107 0.000 2.346 24 R HA 0.033 4.373 4.340 0.000 0.000 0.208 24 R C 0.151 176.373 176.300 -0.130 0.000 1.052 24 R CA 0.298 56.200 56.100 -0.330 0.000 1.116 24 R CB -0.604 29.429 30.300 -0.444 0.000 1.003 24 R HN 0.521 nan 8.270 nan 0.000 0.482 25 K N 0.000 120.378 120.400 -0.036 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 32.501 32.500 0.001 0.000 1.064 25 K HN 0.000 nan 8.250 nan 0.000 0.543