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 3h8a_1_F DATA FIRST_RESID 1 DATA SEQUENCE QSPMPLTVAA ASPELASGKV WIRYP 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.046 176.000 0.077 0.000 1.003 1 Q CA 0.000 55.832 55.803 0.049 0.000 1.022 1 Q CB 0.000 28.761 28.738 0.038 0.000 1.108 2 S N 1.508 117.253 115.700 0.074 0.000 2.564 2 S HA 0.230 4.700 4.470 0.000 0.000 0.278 2 S C -1.664 172.980 174.600 0.073 0.000 1.333 2 S CA -0.972 57.288 58.200 0.100 0.000 1.048 2 S CB 0.862 64.109 63.200 0.079 0.000 0.900 2 S HN 0.199 nan 8.310 nan 0.000 0.505 3 P HA 0.144 nan 4.420 nan 0.000 0.245 3 P C 0.070 177.369 177.300 -0.001 0.000 1.206 3 P CA 0.448 63.564 63.100 0.026 0.000 0.781 3 P CB 0.065 31.763 31.700 -0.004 0.000 0.994 4 M N 0.932 120.534 119.600 0.003 0.000 3.053 4 M HA 0.339 4.819 4.480 0.000 0.000 0.293 4 M C -2.805 173.497 176.300 0.004 0.000 1.470 4 M CA -2.033 53.262 55.300 -0.009 0.000 0.582 4 M CB 1.527 34.110 32.600 -0.029 0.000 1.435 4 M HN -0.298 nan 8.290 nan 0.000 0.451 5 P HA 0.185 nan 4.420 nan 0.000 0.271 5 P C -1.248 176.053 177.300 0.003 0.000 1.216 5 P CA 0.153 63.260 63.100 0.012 0.000 0.771 5 P CB 0.618 32.326 31.700 0.013 0.000 0.864 6 L N 2.327 123.552 121.223 0.002 0.000 2.307 6 L HA 0.292 4.632 4.340 0.000 0.000 0.284 6 L C 1.693 178.563 176.870 -0.001 0.000 1.023 6 L CA -0.530 54.308 54.840 -0.003 0.000 0.810 6 L CB 1.114 43.168 42.059 -0.008 0.000 1.231 6 L HN 0.286 nan 8.230 nan 0.000 0.423 7 T N 1.300 115.853 114.554 -0.003 0.000 2.708 7 T HA -0.066 4.284 4.350 0.000 0.000 0.266 7 T C 0.551 175.249 174.700 -0.002 0.000 1.037 7 T CA 1.304 63.403 62.100 -0.002 0.000 1.146 7 T CB -0.003 68.863 68.868 -0.003 0.000 0.865 7 T HN 0.510 nan 8.240 nan 0.000 0.435 8 V N -1.961 117.950 119.914 -0.005 0.000 2.876 8 V HA 0.901 5.021 4.120 0.000 0.000 0.312 8 V C 0.929 177.017 176.094 -0.010 0.000 1.085 8 V CA -0.935 61.361 62.300 -0.006 0.000 0.945 8 V CB 1.439 33.258 31.823 -0.006 0.000 1.017 8 V HN 0.115 nan 8.190 nan 0.000 0.428 9 A N 2.370 125.184 122.820 -0.010 0.000 2.070 9 A HA 0.090 4.410 4.320 0.000 0.000 0.220 9 A C 2.177 179.748 177.584 -0.021 0.000 1.159 9 A CA 2.066 54.093 52.037 -0.015 0.000 0.656 9 A CB -0.741 18.250 19.000 -0.014 0.000 0.800 9 A HN 1.858 nan 8.150 nan 0.000 0.453 10 A N -0.150 122.659 122.820 -0.018 0.000 2.131 10 A HA 0.128 4.448 4.320 0.000 0.000 0.220 10 A C 2.347 179.919 177.584 -0.020 0.000 1.158 10 A CA 1.785 53.811 52.037 -0.019 0.000 0.665 10 A CB -0.769 18.222 19.000 -0.015 0.000 0.795 10 A HN 1.051 nan 8.150 nan 0.000 0.460 11 A N -1.297 121.512 122.820 -0.019 0.000 1.933 11 A HA 0.111 4.431 4.320 0.000 0.000 0.218 11 A C 1.463 179.031 177.584 -0.028 0.000 1.175 11 A CA 1.700 53.724 52.037 -0.020 0.000 0.628 11 A CB -0.271 18.719 19.000 -0.017 0.000 0.814 11 A HN 0.993 nan 8.150 nan 0.000 0.444 12 S N -1.580 114.099 115.700 -0.034 0.000 2.397 12 S HA 0.455 4.925 4.470 0.000 0.000 0.190 12 S C -2.498 172.068 174.600 -0.057 0.000 1.100 12 S CA -0.900 57.272 58.200 -0.047 0.000 1.150 12 S CB 0.963 64.131 63.200 -0.054 0.000 1.302 12 S HN 0.023 nan 8.310 nan 0.000 0.417 13 P HA -0.076 nan 4.420 nan 0.000 0.216 13 P C 1.048 178.297 177.300 -0.086 0.000 1.150 13 P CA 1.157 64.223 63.100 -0.058 0.000 0.837 13 P CB 0.229 31.901 31.700 -0.047 0.000 0.786 14 E N -0.639 119.499 120.200 -0.104 0.000 2.058 14 E HA -0.166 4.184 4.350 0.000 0.000 0.194 14 E C 1.889 178.358 176.600 -0.219 0.000 0.997 14 E CA 0.949 57.255 56.400 -0.155 0.000 0.801 14 E CB -1.080 28.532 29.700 -0.147 0.000 0.746 14 E HN 0.161 nan 8.360 nan 0.000 0.450 15 L N -0.115 121.000 121.223 -0.181 0.000 2.131 15 L HA 0.076 4.416 4.340 0.000 0.000 0.206 15 L C 2.004 178.790 176.870 -0.140 0.000 1.087 15 L CA 1.661 56.384 54.840 -0.195 0.000 0.767 15 L CB -0.429 41.556 42.059 -0.123 0.000 0.917 15 L HN 0.099 nan 8.230 nan 0.000 0.441 16 A N -1.415 121.350 122.820 -0.092 0.000 1.898 16 A HA -0.174 4.146 4.320 0.000 0.000 0.216 16 A C 2.464 180.016 177.584 -0.055 0.000 1.181 16 A CA 1.650 53.655 52.037 -0.053 0.000 0.620 16 A CB -1.004 17.973 19.000 -0.038 0.000 0.819 16 A HN 0.473 nan 8.150 nan 0.000 0.442 17 S N -1.301 114.351 115.700 -0.081 0.000 2.522 17 S HA 0.270 4.740 4.470 0.000 0.000 0.227 17 S C 1.241 175.792 174.600 -0.083 0.000 0.986 17 S CA 1.301 59.461 58.200 -0.067 0.000 0.929 17 S CB -0.553 62.607 63.200 -0.067 0.000 0.769 17 S HN 1.883 nan 8.310 nan 0.000 0.529 18 G N 1.490 110.191 108.800 -0.166 0.000 2.212 18 G HA2 -0.177 3.783 3.960 0.000 0.000 0.255 18 G HA3 -0.177 3.783 3.960 0.000 0.000 0.255 18 G C 0.550 175.154 174.900 -0.494 0.000 1.062 18 G CA 0.388 45.344 45.100 -0.240 0.000 0.815 18 G HN 0.481 nan 8.290 nan 0.000 0.497 19 K N -1.131 118.923 120.400 -0.578 0.000 2.361 19 K HA 0.425 4.745 4.320 0.000 0.000 0.194 19 K C 0.673 176.710 176.600 -0.939 0.000 1.032 19 K CA 0.500 56.442 56.287 -0.576 0.000 1.048 19 K CB 1.376 33.711 32.500 -0.274 0.000 0.842 19 K HN 0.621 nan 8.250 nan 0.000 0.526 20 V N 0.172 119.387 119.914 -1.164 0.000 3.087 20 V HA 0.471 4.591 4.120 0.000 0.000 0.306 20 V C -1.904 173.672 176.094 -0.863 0.000 1.187 20 V CA -0.913 60.884 62.300 -0.837 0.000 0.999 20 V CB 2.419 34.049 31.823 -0.323 0.000 1.049 20 V HN 0.130 nan 8.190 nan 0.000 0.431 21 W N 4.547 125.846 121.300 -0.002 0.000 2.936 21 W HA 0.585 5.245 4.660 0.000 0.000 0.338 21 W C -0.439 176.057 176.519 -0.038 0.000 1.121 21 W CA -0.835 56.513 57.345 0.004 0.000 1.209 21 W CB 1.828 31.308 29.460 0.034 0.000 1.420 21 W HN 0.476 nan 8.180 nan 0.000 0.516 22 I N 2.371 123.014 120.570 0.123 0.000 2.710 22 I HA 0.016 4.186 4.170 0.000 0.000 0.286 22 I C 0.971 177.016 176.117 -0.120 0.000 1.181 22 I CA 0.354 61.580 61.300 -0.122 0.000 1.430 22 I CB 0.301 38.043 38.000 -0.429 0.000 1.367 22 I HN 0.123 nan 8.210 nan 0.000 0.577 23 R N 5.680 126.105 120.500 -0.125 0.000 2.248 23 R HA 0.223 4.563 4.340 0.000 0.000 0.337 23 R C -1.294 174.964 176.300 -0.069 0.000 1.106 23 R CA -0.440 55.637 56.100 -0.039 0.000 0.959 23 R CB 0.218 30.514 30.300 -0.006 0.000 1.075 23 R HN 0.388 nan 8.270 nan 0.000 0.480 24 Y N 4.424 124.746 120.300 0.037 0.000 2.383 24 Y HA 0.177 4.727 4.550 0.000 0.000 0.344 24 Y C -0.862 175.048 175.900 0.016 0.000 0.986 24 Y CA -2.039 56.077 58.100 0.027 0.000 1.175 24 Y CB 0.345 38.820 38.460 0.025 0.000 1.152 24 Y HN 0.537 nan 8.280 nan 0.000 0.511 25 P HA 0.000 nan 4.420 nan 0.000 0.000 25 P CA 0.000 63.165 63.100 0.109 0.000 0.000 25 P CB 0.000 31.746 31.700 0.077 0.000 0.000