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 2e5l_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 0.000 174.802 174.900 -0.164 0.000 0.946 2 G CA 0.000 45.026 45.100 -0.123 0.000 0.502 3 K N -0.094 120.145 120.400 -0.269 0.000 2.374 3 K HA 0.265 4.585 4.320 0.000 0.000 0.202 3 K C 1.750 177.993 176.600 -0.595 0.000 1.040 3 K CA 0.426 56.445 56.287 -0.447 0.000 1.085 3 K CB 1.306 33.413 32.500 -0.655 0.000 0.873 3 K HN 0.287 nan 8.250 nan 0.000 0.539 4 G N 0.090 108.662 108.800 -0.380 0.000 3.104 4 G HA2 -0.068 3.892 3.960 0.000 0.000 0.237 4 G HA3 -0.068 3.892 3.960 0.000 0.000 0.237 4 G C -0.160 174.647 174.900 -0.154 0.000 1.035 4 G CA -0.173 44.742 45.100 -0.308 0.000 0.844 4 G HN 0.033 nan 8.290 nan 0.000 0.531 5 D N 1.904 122.218 120.400 -0.143 0.000 2.416 5 D HA 0.075 4.715 4.640 0.000 0.000 0.240 5 D C 1.755 177.992 176.300 -0.106 0.000 1.250 5 D CA -0.400 53.529 54.000 -0.118 0.000 0.967 5 D CB 0.414 41.138 40.800 -0.126 0.000 1.059 5 D HN 0.439 nan 8.370 nan 0.000 0.512 6 R N 2.286 122.743 120.500 -0.072 0.000 2.362 6 R HA -0.056 4.284 4.340 0.000 0.000 0.204 6 R C 0.830 177.067 176.300 -0.105 0.000 1.088 6 R CA 0.504 56.581 56.100 -0.038 0.000 1.121 6 R CB -0.295 30.013 30.300 0.014 0.000 0.954 6 R HN 0.207 nan 8.270 nan 0.000 0.478 7 R N -0.196 120.159 120.500 -0.241 0.000 2.659 7 R HA 0.161 4.501 4.340 0.000 0.000 0.418 7 R C -0.844 175.004 176.300 -0.753 0.000 1.076 7 R CA -0.283 55.453 56.100 -0.606 0.000 1.093 7 R CB 0.598 30.521 30.300 -0.627 0.000 1.400 7 R HN 0.189 nan 8.270 nan 0.000 0.583 8 T N -3.310 111.056 114.554 -0.312 0.000 2.888 8 T HA 0.376 4.726 4.350 0.000 0.000 0.288 8 T C 0.658 175.356 174.700 -0.004 0.000 1.063 8 T CA -1.004 61.004 62.100 -0.153 0.000 1.010 8 T CB 2.308 71.112 68.868 -0.106 0.000 1.214 8 T HN 0.043 nan 8.240 nan 0.000 0.533 9 R N 0.723 121.250 120.500 0.046 0.000 2.147 9 R HA 0.004 4.344 4.340 0.000 0.000 0.225 9 R C 2.405 178.742 176.300 0.062 0.000 1.120 9 R CA 1.913 58.060 56.100 0.079 0.000 0.891 9 R CB -0.924 29.416 30.300 0.067 0.000 0.822 9 R HN 0.746 nan 8.270 nan 0.000 0.433 10 R N -0.475 120.049 120.500 0.040 0.000 2.261 10 R HA -0.067 4.273 4.340 0.000 0.000 0.236 10 R C 2.181 178.518 176.300 0.061 0.000 1.141 10 R CA 1.063 57.191 56.100 0.046 0.000 1.001 10 R CB -0.552 29.759 30.300 0.018 0.000 0.866 10 R HN 0.558 nan 8.270 nan 0.000 0.468 11 G N 0.960 109.777 108.800 0.028 0.000 2.422 11 G HA2 -0.259 3.701 3.960 0.000 0.000 0.218 11 G HA3 -0.259 3.701 3.960 0.000 0.000 0.218 11 G C 1.330 176.291 174.900 0.102 0.000 1.146 11 G CA 0.607 45.726 45.100 0.032 0.000 0.769 11 G HN 0.154 nan 8.290 nan 0.000 0.547 12 K N 0.135 120.581 120.400 0.076 0.000 2.098 12 K HA 0.269 4.589 4.320 0.000 0.000 0.203 12 K C 2.365 178.976 176.600 0.017 0.000 1.051 12 K CA 0.152 56.466 56.287 0.045 0.000 0.957 12 K CB -0.324 32.198 32.500 0.036 0.000 0.738 12 K HN 0.329 nan 8.250 nan 0.000 0.447 13 I N -0.724 119.875 120.570 0.049 0.000 2.185 13 I HA -0.324 3.846 4.170 0.000 0.000 0.246 13 I C 1.959 178.124 176.117 0.080 0.000 1.088 13 I CA 1.408 62.733 61.300 0.041 0.000 1.347 13 I CB -0.286 37.760 38.000 0.077 0.000 1.041 13 I HN 0.309 nan 8.210 nan 0.000 0.415 14 W N 2.045 123.313 121.300 -0.053 0.000 2.380 14 W HA -0.134 4.526 4.660 0.000 0.000 0.317 14 W C 2.746 179.230 176.519 -0.057 0.000 1.196 14 W CA 1.326 58.643 57.345 -0.047 0.000 1.307 14 W CB -0.228 29.210 29.460 -0.037 0.000 1.157 14 W HN -0.124 nan 8.180 nan 0.000 0.483 15 R N -0.231 120.324 120.500 0.091 0.000 2.235 15 R HA 0.074 4.414 4.340 0.000 0.000 0.213 15 R C 1.608 177.806 176.300 -0.170 0.000 1.059 15 R CA 0.998 57.038 56.100 -0.101 0.000 0.997 15 R CB -0.685 29.643 30.300 0.046 0.000 0.884 15 R HN 0.366 nan 8.270 nan 0.000 0.462 16 G N 1.392 110.092 108.800 -0.166 0.000 2.143 16 G HA2 -0.306 3.654 3.960 0.000 0.000 0.248 16 G HA3 -0.306 3.654 3.960 0.000 0.000 0.248 16 G C 0.304 174.984 174.900 -0.366 0.000 0.991 16 G CA 0.645 45.596 45.100 -0.249 0.000 0.689 16 G HN 0.478 nan 8.290 nan 0.000 0.522 17 T N -2.338 112.037 114.554 -0.299 0.000 2.923 17 T HA 0.765 5.115 4.350 0.000 0.000 0.281 17 T C -0.244 174.213 174.700 -0.405 0.000 0.995 17 T CA -0.779 61.152 62.100 -0.281 0.000 0.985 17 T CB 2.041 70.867 68.868 -0.070 0.000 1.114 17 T HN 0.411 nan 8.240 nan 0.000 0.548 18 Y N -1.545 118.783 120.300 0.047 0.000 2.545 18 Y HA 0.698 5.248 4.550 0.000 0.000 0.348 18 Y C 0.766 176.701 175.900 0.058 0.000 1.002 18 Y CA -0.725 57.406 58.100 0.052 0.000 1.039 18 Y CB 2.629 41.108 38.460 0.032 0.000 1.271 18 Y HN 1.181 nan 8.280 nan 0.000 0.467 19 G N 0.682 109.622 108.800 0.233 0.000 2.696 19 G HA2 0.105 4.065 3.960 0.000 0.000 0.151 19 G HA3 0.105 4.065 3.960 0.000 0.000 0.151 19 G C -0.499 174.440 174.900 0.065 0.000 1.197 19 G CA -0.748 44.441 45.100 0.148 0.000 1.053 19 G HN 0.476 nan 8.290 nan 0.000 0.546 20 K N -0.634 119.750 120.400 -0.026 0.000 2.487 20 K HA 0.210 4.530 4.320 0.000 0.000 0.192 20 K C 0.807 177.091 176.600 -0.527 0.000 1.027 20 K CA 0.668 56.778 56.287 -0.296 0.000 1.054 20 K CB -0.081 32.147 32.500 -0.453 0.000 0.824 20 K HN 0.473 nan 8.250 nan 0.000 0.510 21 Y N -0.701 119.631 120.300 0.054 0.000 2.444 21 Y HA 0.270 4.820 4.550 0.000 0.000 0.252 21 Y C 0.340 176.280 175.900 0.066 0.000 1.091 21 Y CA -0.378 57.752 58.100 0.050 0.000 1.276 21 Y CB 0.894 39.379 38.460 0.042 0.000 1.170 21 Y HN -0.186 nan 8.280 nan 0.000 0.517 22 R N 1.254 121.873 120.500 0.198 0.000 2.575 22 R HA 0.336 4.676 4.340 0.000 0.000 0.292 22 R C -3.345 173.072 176.300 0.196 0.000 1.246 22 R CA -1.653 54.569 56.100 0.204 0.000 0.973 22 R CB 1.545 32.001 30.300 0.258 0.000 1.187 22 R HN -0.049 nan 8.270 nan 0.000 0.478 23 P HA 0.386 nan 4.420 nan 0.000 0.310 23 P C -0.186 177.050 177.300 -0.107 0.000 1.309 23 P CA -0.692 62.407 63.100 -0.002 0.000 0.769 23 P CB 0.891 32.578 31.700 -0.022 0.000 1.327 24 R N -0.346 120.055 120.500 -0.165 0.000 2.359 24 R HA 0.277 4.617 4.340 0.000 0.000 0.231 24 R C 0.014 176.239 176.300 -0.124 0.000 0.913 24 R CA 0.138 56.100 56.100 -0.229 0.000 1.075 24 R CB -0.652 29.502 30.300 -0.243 0.000 1.087 24 R HN 0.533 nan 8.270 nan 0.000 0.515 25 K N 0.000 120.355 120.400 -0.075 0.000 2.780 25 K HA 0.000 4.320 4.320 0.000 0.000 0.191 25 K CA 0.000 56.260 56.287 -0.045 0.000 0.838 25 K CB 0.000 32.476 32.500 -0.040 0.000 1.064 25 K HN 0.000 nan 8.250 nan 0.000 0.543