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 1ywi_1_A DATA FIRST_RESID 15 DATA SEQUENCE SMWTEHKSPD GRTYYYNTET KQSTWEKP 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 15 S HA 0.000 4.723 4.470 0.421 0.000 0.327 15 S C 0.000 174.408 174.600 -0.321 0.000 1.055 15 S CA 0.000 58.309 58.200 0.181 0.000 1.107 15 S CB 0.000 63.237 63.200 0.062 0.000 0.593 16 M N -1.369 118.171 119.600 -0.101 0.000 3.948 16 M HA -0.330 4.146 4.480 -0.006 0.000 0.158 16 M C -2.308 173.757 176.300 -0.392 0.000 1.516 16 M CA 0.841 56.033 55.300 -0.179 0.000 1.066 16 M CB -0.194 32.281 32.600 -0.210 0.000 1.338 16 M HN 0.218 8.569 8.290 0.102 0.000 0.295 17 W N -1.038 120.292 121.300 0.050 0.000 2.975 17 W HA 0.614 5.471 4.660 0.085 -0.146 0.342 17 W C 0.082 176.686 176.519 0.140 0.000 1.168 17 W CA -1.497 55.904 57.345 0.093 0.000 1.141 17 W CB 3.542 33.050 29.460 0.081 0.000 1.445 17 W HN -0.237 8.132 8.180 0.315 0.000 0.560 18 T N -0.698 114.126 114.554 0.451 0.000 2.876 18 T HA 0.237 4.697 4.350 0.183 0.000 0.289 18 T C -1.387 173.379 174.700 0.109 0.000 1.014 18 T CA -1.589 60.669 62.100 0.263 0.000 0.986 18 T CB 2.962 72.007 68.868 0.296 0.000 1.021 18 T HN 0.334 8.902 8.240 0.546 0.000 0.458 19 E N 6.967 127.055 120.200 -0.187 0.000 2.134 19 E HA 0.154 3.911 4.350 -0.987 0.000 0.278 19 E C -1.520 174.590 176.600 -0.816 0.000 0.959 19 E CA -1.005 55.042 56.400 -0.588 0.000 0.783 19 E CB 1.060 30.541 29.700 -0.365 0.000 1.095 19 E HN 0.366 8.624 8.360 -0.170 0.000 0.399 20 H N 5.883 124.475 119.070 -0.797 0.000 2.961 20 H HA 0.203 4.534 4.556 -0.375 0.000 0.371 20 H C -2.320 172.673 175.328 -0.560 0.000 1.190 20 H CA -0.958 54.700 56.048 -0.651 0.000 1.138 20 H CB 4.017 33.334 29.762 -0.741 0.000 1.816 20 H HN 0.458 8.112 8.280 -1.043 0.000 0.551 21 K N 2.499 122.874 120.400 -0.042 0.000 2.292 21 K HA 0.267 4.737 4.320 0.063 -0.112 0.270 21 K C -0.308 176.460 176.600 0.280 0.000 1.062 21 K CA -1.112 55.229 56.287 0.089 0.000 0.916 21 K CB 1.081 33.614 32.500 0.055 0.000 1.166 21 K HN 0.282 8.556 8.250 0.040 0.000 0.458 22 S N 7.450 123.429 115.700 0.465 0.000 2.642 22 S HA -0.105 4.539 4.470 0.291 0.000 0.308 22 S C 0.556 175.289 174.600 0.222 0.000 1.255 22 S CA -1.119 57.303 58.200 0.370 0.000 1.057 22 S CB 0.771 64.266 63.200 0.492 0.000 0.785 22 S HN 0.092 8.662 8.310 0.528 0.056 0.500 23 P HA -0.183 4.291 4.420 0.090 0.000 0.217 23 P C -0.149 177.206 177.300 0.092 0.000 1.151 23 P CA 1.767 64.924 63.100 0.095 0.000 0.849 23 P CB 0.132 31.866 31.700 0.057 0.000 0.787 24 D N -4.183 116.283 120.400 0.109 0.000 2.221 24 D HA -0.160 4.517 4.640 0.062 0.000 0.204 24 D C 1.020 177.370 176.300 0.084 0.000 0.982 24 D CA 1.221 55.273 54.000 0.088 0.000 0.857 24 D CB 0.427 41.283 40.800 0.093 0.000 0.934 24 D HN -0.397 8.035 8.370 0.132 0.017 0.475 25 G N -2.368 106.502 108.800 0.118 0.000 2.245 25 G HA2 -0.217 3.801 3.960 0.096 0.000 0.116 25 G HA3 -0.217 3.786 3.960 0.072 0.000 0.116 25 G C -1.064 173.912 174.900 0.127 0.000 1.054 25 G CA -0.441 44.720 45.100 0.101 0.000 0.728 25 G HN 0.072 8.300 8.290 0.157 0.157 0.483 26 R N -2.213 118.414 120.500 0.212 0.000 2.912 26 R HA 0.319 4.773 4.340 0.190 0.000 0.262 26 R C -1.879 174.624 176.300 0.339 0.000 1.057 26 R CA -2.915 53.355 56.100 0.282 0.000 0.981 26 R CB 2.154 32.680 30.300 0.377 0.000 1.201 26 R HN -0.325 8.093 8.270 0.247 0.000 0.484 27 T N 2.549 117.303 114.554 0.333 0.000 2.853 27 T HA 0.256 4.663 4.350 0.096 0.000 0.317 27 T C -1.267 173.610 174.700 0.295 0.000 1.059 27 T CA 0.318 62.541 62.100 0.204 0.000 0.954 27 T CB -0.261 68.686 68.868 0.132 0.000 0.994 27 T HN 0.221 8.659 8.240 0.331 0.000 0.479 28 Y N 6.161 126.449 120.300 -0.020 0.000 2.567 28 Y HA 0.272 4.890 4.550 0.113 0.000 0.333 28 Y C -3.315 172.440 175.900 -0.241 0.000 1.106 28 Y CA -2.307 55.704 58.100 -0.149 0.000 1.157 28 Y CB 2.418 40.461 38.460 -0.694 0.000 1.277 28 Y HN 0.324 8.629 8.280 0.041 0.000 0.490 29 Y N -2.420 117.867 120.300 -0.023 0.000 2.512 29 Y HA 0.821 5.466 4.550 -0.143 -0.180 0.348 29 Y C -1.687 174.378 175.900 0.275 0.000 0.990 29 Y CA -2.274 55.841 58.100 0.025 0.000 1.033 29 Y CB 4.291 42.796 38.460 0.075 0.000 1.259 29 Y HN 0.336 8.832 8.280 0.359 0.000 0.461 30 Y N 2.472 122.959 120.300 0.312 0.000 2.331 30 Y HA 0.381 5.186 4.550 0.264 -0.097 0.334 30 Y C -1.960 174.072 175.900 0.220 0.000 0.960 30 Y CA -1.848 56.411 58.100 0.265 0.000 1.130 30 Y CB 3.102 41.680 38.460 0.197 0.000 1.164 30 Y HN 0.368 8.920 8.280 0.452 0.000 0.458 31 N N 9.085 127.531 118.700 -0.423 0.000 2.405 31 N HA 0.007 4.471 4.740 -0.681 -0.133 0.260 31 N C -0.288 174.771 175.510 -0.752 0.000 1.152 31 N CA 0.553 53.177 53.050 -0.709 0.000 0.948 31 N CB 1.032 38.971 38.487 -0.913 0.000 1.111 31 N HN 0.419 8.543 8.380 -0.426 0.000 0.485 32 T N 7.232 121.563 114.554 -0.372 0.000 3.144 32 T HA 0.013 4.357 4.350 -0.009 0.000 0.249 32 T C 0.045 174.634 174.700 -0.185 0.000 1.089 32 T CA 0.173 62.209 62.100 -0.108 0.000 0.989 32 T CB -0.034 68.891 68.868 0.094 0.000 0.992 32 T HN 0.294 8.335 8.240 -0.332 0.000 0.540 33 E N -0.382 119.612 120.200 -0.343 0.000 2.216 33 E HA 0.026 4.265 4.350 -0.184 0.000 0.192 33 E C 0.443 176.910 176.600 -0.223 0.000 0.973 33 E CA 1.500 57.736 56.400 -0.272 0.000 0.851 33 E CB 0.647 30.136 29.700 -0.351 0.000 0.804 33 E HN -0.739 7.389 8.360 -0.521 -0.080 0.477 34 T N -2.029 112.358 114.554 -0.279 0.000 2.975 34 T HA 0.077 4.341 4.350 -0.143 0.000 0.261 34 T C -0.653 173.937 174.700 -0.184 0.000 0.984 34 T CA 0.273 62.253 62.100 -0.201 0.000 0.911 34 T CB 1.487 70.236 68.868 -0.198 0.000 1.127 34 T HN -0.168 8.097 8.240 -0.391 -0.260 0.514 35 K N -2.064 118.173 120.400 -0.271 0.000 3.510 35 K HA -0.386 3.836 4.320 -0.311 -0.088 0.275 35 K C -1.864 174.577 176.600 -0.266 0.000 1.094 35 K CA 0.883 57.041 56.287 -0.215 0.000 0.822 35 K CB -2.881 29.623 32.500 0.006 0.000 1.351 35 K HN -0.231 7.802 8.250 -0.362 0.000 0.458 36 Q N -2.906 116.558 119.800 -0.561 0.000 2.501 36 Q HA 0.336 4.605 4.340 -0.119 0.000 0.288 36 Q C -1.737 174.051 176.000 -0.354 0.000 1.051 36 Q CA -2.032 53.590 55.803 -0.302 0.000 0.788 36 Q CB 3.954 32.592 28.738 -0.168 0.000 1.469 36 Q HN -0.122 7.632 8.270 -0.858 0.000 0.416 37 S N 0.935 116.609 115.700 -0.042 0.000 2.475 37 S HA 0.400 4.961 4.470 0.152 0.000 0.298 37 S C -0.680 173.946 174.600 0.043 0.000 1.119 37 S CA -0.614 57.628 58.200 0.070 0.000 1.085 37 S CB 1.165 64.404 63.200 0.066 0.000 1.028 37 S HN 0.210 8.517 8.310 -0.005 0.000 0.489 38 T N 4.468 119.080 114.554 0.097 0.000 2.896 38 T HA 0.312 4.730 4.350 0.114 0.000 0.297 38 T C -1.773 172.976 174.700 0.082 0.000 1.108 38 T CA -0.777 61.401 62.100 0.129 0.000 1.004 38 T CB 2.735 71.761 68.868 0.263 0.000 1.159 38 T HN 0.684 9.033 8.240 0.181 0.000 0.499 39 W N 3.013 124.440 121.300 0.212 0.000 2.496 39 W HA 0.077 4.916 4.660 0.299 0.000 0.327 39 W C -1.113 175.499 176.519 0.155 0.000 1.086 39 W CA -0.329 57.142 57.345 0.210 0.000 1.222 39 W CB 1.509 31.052 29.460 0.138 0.000 1.304 39 W HN 0.184 8.584 8.180 0.368 0.000 0.547 40 E N 2.269 122.771 120.200 0.504 0.000 8.052 40 E HA -0.397 4.145 4.350 0.320 0.000 0.466 40 E C -1.218 175.371 176.600 -0.017 0.000 0.765 40 E CA 0.723 57.281 56.400 0.263 0.000 1.332 40 E CB 0.914 30.715 29.700 0.170 0.000 0.986 40 E HN 0.131 8.900 8.360 0.682 0.000 0.275 41 K N 3.426 123.680 120.400 -0.244 0.000 2.511 41 K HA -0.049 3.549 4.320 -1.203 0.000 0.280 41 K C -1.324 174.987 176.600 -0.481 0.000 1.008 41 K CA -0.128 55.771 56.287 -0.646 0.000 1.050 41 K CB -0.129 32.074 32.500 -0.496 0.000 0.889 41 K HN -0.008 8.195 8.250 -0.079 0.000 0.484 42 P HA 0.000 4.222 4.420 -0.329 0.000 0.216 42 P CA 0.000 62.768 63.100 -0.554 0.000 0.800 42 P CB 0.000 31.088 31.700 -1.020 0.000 0.726