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 3kis_1_u 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 0.000 174.762 174.900 -0.229 0.000 0.946 2 G CA 0.000 45.006 45.100 -0.156 0.000 0.502 3 K N -0.578 119.632 120.400 -0.317 0.000 2.587 3 K HA -0.092 4.228 4.320 -0.000 0.000 0.196 3 K C 1.718 177.832 176.600 -0.809 0.000 1.046 3 K CA 1.276 57.239 56.287 -0.540 0.000 0.930 3 K CB 0.030 32.011 32.500 -0.866 0.000 0.771 3 K HN 0.538 nan 8.250 nan 0.000 0.492 4 G N 0.047 108.528 108.800 -0.531 0.000 3.104 4 G HA2 -0.075 3.885 3.960 -0.000 0.000 0.237 4 G HA3 -0.075 3.885 3.960 -0.000 0.000 0.237 4 G C -0.312 174.456 174.900 -0.220 0.000 1.035 4 G CA -0.336 44.497 45.100 -0.446 0.000 0.844 4 G HN 0.087 nan 8.290 nan 0.000 0.531 5 D N 1.564 121.851 120.400 -0.187 0.000 2.383 5 D HA 0.122 4.762 4.640 -0.000 0.000 0.245 5 D C 0.731 176.955 176.300 -0.128 0.000 1.263 5 D CA -0.267 53.647 54.000 -0.143 0.000 0.936 5 D CB 0.317 41.036 40.800 -0.134 0.000 1.053 5 D HN 0.158 nan 8.370 nan 0.000 0.507 6 R N 3.234 123.668 120.500 -0.109 0.000 4.806 6 R HA 0.102 4.442 4.340 -0.000 0.000 0.194 6 R C 0.458 176.638 176.300 -0.201 0.000 2.211 6 R CA 0.290 56.337 56.100 -0.088 0.000 1.801 6 R CB 0.093 30.370 30.300 -0.039 0.000 1.251 6 R HN 0.182 nan 8.270 nan 0.000 0.747 7 R N -0.139 120.184 120.500 -0.295 0.000 2.430 7 R HA 0.048 4.388 4.340 -0.000 0.000 0.325 7 R C -0.840 175.203 176.300 -0.427 0.000 1.048 7 R CA -0.094 55.592 56.100 -0.690 0.000 1.183 7 R CB 1.049 30.857 30.300 -0.822 0.000 1.406 7 R HN 0.292 nan 8.270 nan 0.000 0.694 8 T N -3.978 110.491 114.554 -0.142 0.000 2.769 8 T HA 0.293 4.643 4.350 -0.000 0.000 0.306 8 T C 0.459 175.180 174.700 0.033 0.000 1.400 8 T CA -1.032 61.059 62.100 -0.015 0.000 1.007 8 T CB 2.375 71.217 68.868 -0.042 0.000 1.392 8 T HN 0.001 nan 8.240 nan 0.000 0.500 9 R N 0.856 121.383 120.500 0.046 0.000 2.127 9 R HA 0.027 4.367 4.340 -0.000 0.000 0.228 9 R C 2.384 178.698 176.300 0.024 0.000 1.125 9 R CA 2.078 58.201 56.100 0.039 0.000 0.904 9 R CB -0.847 29.474 30.300 0.035 0.000 0.831 9 R HN 0.731 nan 8.270 nan 0.000 0.431 10 R N -0.392 120.120 120.500 0.020 0.000 2.159 10 R HA -0.071 4.269 4.340 -0.000 0.000 0.237 10 R C 2.212 178.541 176.300 0.048 0.000 1.131 10 R CA 1.123 57.242 56.100 0.032 0.000 0.982 10 R CB -0.639 29.668 30.300 0.011 0.000 0.868 10 R HN 0.541 nan 8.270 nan 0.000 0.453 11 G N 1.573 110.380 108.800 0.012 0.000 2.604 11 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.216 11 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.216 11 G C 1.245 176.192 174.900 0.078 0.000 1.265 11 G CA 0.755 45.861 45.100 0.010 0.000 0.804 11 G HN 0.141 nan 8.290 nan 0.000 0.579 12 K N 0.103 120.526 120.400 0.039 0.000 2.362 12 K HA 0.158 4.478 4.320 -0.000 0.000 0.200 12 K C 2.328 178.909 176.600 -0.032 0.000 1.046 12 K CA 0.338 56.633 56.287 0.014 0.000 0.952 12 K CB -0.233 32.259 32.500 -0.014 0.000 0.753 12 K HN 0.475 nan 8.250 nan 0.000 0.466 13 I N -1.515 119.053 120.570 -0.003 0.000 2.141 13 I HA -0.225 3.945 4.170 -0.000 0.000 0.236 13 I C 2.020 178.161 176.117 0.040 0.000 1.071 13 I CA 1.085 62.367 61.300 -0.029 0.000 1.345 13 I CB -0.446 37.556 38.000 0.004 0.000 1.066 13 I HN 0.281 nan 8.210 nan 0.000 0.406 14 W N 2.404 123.665 121.300 -0.065 0.000 2.308 14 W HA -0.330 4.330 4.660 -0.000 0.000 0.301 14 W C 2.614 179.104 176.519 -0.048 0.000 1.220 14 W CA 1.874 59.190 57.345 -0.047 0.000 1.240 14 W CB -0.148 29.289 29.460 -0.039 0.000 1.142 14 W HN -0.052 nan 8.180 nan 0.000 0.521 15 R N 0.312 120.921 120.500 0.181 0.000 2.061 15 R HA 0.054 4.394 4.340 -0.000 0.000 0.230 15 R C 1.917 178.131 176.300 -0.143 0.000 1.140 15 R CA 2.399 58.511 56.100 0.020 0.000 0.940 15 R CB -1.062 29.323 30.300 0.142 0.000 0.839 15 R HN 0.313 nan 8.270 nan 0.000 0.429 16 G N -0.926 107.804 108.800 -0.117 0.000 2.135 16 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.183 16 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.183 16 G C -0.158 174.690 174.900 -0.087 0.000 1.004 16 G CA 0.279 45.302 45.100 -0.129 0.000 0.677 16 G HN 0.666 nan 8.290 nan 0.000 0.512 17 T N -2.035 112.457 114.554 -0.105 0.000 2.916 17 T HA 0.777 5.127 4.350 -0.000 0.000 0.292 17 T C -0.611 174.038 174.700 -0.087 0.000 1.055 17 T CA -0.983 61.118 62.100 0.001 0.000 1.009 17 T CB 2.502 71.401 68.868 0.051 0.000 1.118 17 T HN 0.378 nan 8.240 nan 0.000 0.497 18 Y N -0.426 119.899 120.300 0.043 0.000 2.567 18 Y HA 0.854 5.404 4.550 -0.000 0.000 0.333 18 Y C 0.998 176.935 175.900 0.061 0.000 1.106 18 Y CA -0.119 58.012 58.100 0.051 0.000 1.157 18 Y CB 2.231 40.712 38.460 0.035 0.000 1.277 18 Y HN 1.231 nan 8.280 nan 0.000 0.490 19 G N 0.324 109.267 108.800 0.238 0.000 2.696 19 G HA2 0.108 4.068 3.960 -0.000 0.000 0.151 19 G HA3 0.108 4.068 3.960 -0.000 0.000 0.151 19 G C -0.038 174.935 174.900 0.121 0.000 1.197 19 G CA -0.437 44.765 45.100 0.170 0.000 1.053 19 G HN 0.478 nan 8.290 nan 0.000 0.546 20 K N -0.885 119.571 120.400 0.093 0.000 2.211 20 K HA 0.158 4.478 4.320 -0.000 0.000 0.201 20 K C 1.524 177.992 176.600 -0.219 0.000 1.052 20 K CA 0.830 57.058 56.287 -0.099 0.000 0.973 20 K CB -0.100 32.259 32.500 -0.234 0.000 0.766 20 K HN 0.409 nan 8.250 nan 0.000 0.466 21 Y N 0.445 120.769 120.300 0.039 0.000 2.490 21 Y HA 0.212 4.762 4.550 0.000 0.000 0.281 21 Y C 0.317 176.239 175.900 0.036 0.000 1.174 21 Y CA 0.083 58.202 58.100 0.030 0.000 1.295 21 Y CB 0.530 39.002 38.460 0.020 0.000 1.062 21 Y HN -0.109 nan 8.280 nan 0.000 0.522 22 R N 0.837 121.430 120.500 0.155 0.000 2.912 22 R HA 0.275 4.615 4.340 -0.000 0.000 0.278 22 R C -3.461 172.960 176.300 0.202 0.000 1.533 22 R CA -1.603 54.583 56.100 0.144 0.000 1.061 22 R CB 1.239 31.593 30.300 0.090 0.000 1.313 22 R HN -0.089 nan 8.270 nan 0.000 0.443 23 P HA 0.252 nan 4.420 nan 0.000 0.281 23 P C -0.729 176.674 177.300 0.171 0.000 1.249 23 P CA -0.547 62.630 63.100 0.129 0.000 0.810 23 P CB 0.726 32.459 31.700 0.056 0.000 1.008 24 R N 2.128 122.641 120.500 0.022 0.000 4.576 24 R HA 0.084 4.424 4.340 -0.000 0.000 0.185 24 R C 0.271 176.534 176.300 -0.062 0.000 1.837 24 R CA 0.091 56.091 56.100 -0.167 0.000 1.520 24 R CB -0.909 29.169 30.300 -0.369 0.000 1.403 24 R HN 0.481 nan 8.270 nan 0.000 0.831 25 K N 0.000 120.417 120.400 0.028 0.000 2.780 25 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 25 K CA 0.000 56.301 56.287 0.024 0.000 0.838 25 K CB 0.000 32.506 32.500 0.010 0.000 1.064 25 K HN 0.000 nan 8.250 nan 0.000 0.543