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 2aiy_1_H DATA FIRST_RESID 1 DATA SEQUENCE FVNQHLCGSH LVEALYLVCG ERGFFYTPKT 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 F HA 0.000 4.543 4.527 0.026 0.000 0.279 1 F C 0.000 175.825 175.800 0.041 0.000 0.967 1 F CA 0.000 58.017 58.000 0.029 0.000 1.383 1 F CB 0.000 39.015 39.000 0.024 0.000 1.145 2 V N -0.736 119.174 119.914 -0.006 0.000 0.691 2 V HA -0.450 3.655 4.120 -0.026 0.000 0.092 2 V C -1.421 174.830 176.094 0.262 0.000 0.770 2 V CA 0.670 63.021 62.300 0.085 0.000 3.097 2 V CB -0.365 31.509 31.823 0.085 0.000 0.182 2 V HN -0.105 7.874 8.190 -0.351 0.000 0.068 3 N N -1.751 117.072 118.700 0.206 0.000 3.364 3 N HA 0.029 4.896 4.740 0.211 0.000 0.294 3 N C 0.280 175.900 175.510 0.183 0.000 1.562 3 N CA -0.586 52.584 53.050 0.200 0.000 0.862 3 N CB 0.780 39.373 38.487 0.176 0.000 1.691 3 N HN -0.174 8.313 8.380 0.178 0.000 0.572 4 Q N 0.629 120.529 119.800 0.166 0.000 2.217 4 Q HA -0.335 4.098 4.340 0.154 0.000 0.209 4 Q C 1.199 177.314 176.000 0.193 0.000 0.988 4 Q CA 3.685 59.587 55.803 0.165 0.000 0.878 4 Q CB -0.190 28.632 28.738 0.140 0.000 0.909 4 Q HN 0.546 8.905 8.270 0.149 0.000 0.424 5 H N -2.333 116.795 119.070 0.097 0.000 2.518 5 H HA -0.193 4.418 4.556 0.092 0.000 0.292 5 H C 0.809 176.188 175.328 0.085 0.000 1.068 5 H CA 2.671 58.771 56.048 0.086 0.000 1.275 5 H CB -0.128 29.672 29.762 0.063 0.000 1.375 5 H HN 0.104 8.526 8.280 0.281 0.027 0.563 6 L N -4.699 116.585 121.223 0.102 0.000 2.902 6 L HA 0.186 4.503 4.340 -0.038 0.000 0.254 6 L C -0.171 176.773 176.870 0.123 0.000 1.115 6 L CA 0.109 54.986 54.840 0.061 0.000 0.947 6 L CB 1.703 43.827 42.059 0.108 0.000 1.369 6 L HN -0.217 7.933 8.230 0.166 0.180 0.538 7 C N 0.064 119.456 119.300 0.153 0.000 2.467 7 C HA -0.118 4.488 4.460 0.243 0.000 0.279 7 C C 2.462 177.544 174.990 0.154 0.000 1.347 7 C CA 1.239 60.367 59.018 0.183 0.000 1.748 7 C CB -0.352 27.481 27.740 0.155 0.000 1.977 7 C HN -0.216 8.009 8.230 0.151 0.095 0.501 8 G N 0.876 109.759 108.800 0.138 0.000 2.471 8 G HA2 -0.316 3.752 3.960 0.179 0.000 0.219 8 G HA3 -0.316 3.854 3.960 0.350 0.000 0.219 8 G C 0.333 175.180 174.900 -0.089 0.000 1.125 8 G CA 2.186 47.380 45.100 0.157 0.000 0.775 8 G HN 0.307 8.684 8.290 0.145 0.000 0.548 9 S N -0.599 114.998 115.700 -0.171 0.000 2.474 9 S HA -0.242 4.030 4.470 -0.330 0.000 0.235 9 S C 1.074 175.358 174.600 -0.526 0.000 0.997 9 S CA 2.403 60.373 58.200 -0.383 0.000 0.949 9 S CB -0.318 62.610 63.200 -0.452 0.000 0.766 9 S HN 0.188 8.407 8.310 -0.095 0.033 0.517 10 H N -1.305 117.743 119.070 -0.037 0.000 2.729 10 H HA 0.270 4.984 4.556 -0.013 -0.166 0.263 10 H C 1.021 176.331 175.328 -0.029 0.000 0.961 10 H CA 1.010 57.047 56.048 -0.019 0.000 1.217 10 H CB 1.201 30.962 29.762 -0.001 0.000 1.447 10 H HN -0.687 7.364 8.280 -0.105 0.166 0.496 11 L N -0.770 120.472 121.223 0.031 0.000 2.093 11 L HA -0.232 4.127 4.340 0.030 0.000 0.208 11 L C 1.913 178.740 176.870 -0.073 0.000 1.085 11 L CA 3.131 57.975 54.840 0.007 0.000 0.755 11 L CB -0.280 41.817 42.059 0.064 0.000 0.904 11 L HN -0.697 7.419 8.230 0.012 0.121 0.435 12 V N -4.204 115.611 119.914 -0.165 0.000 2.515 12 V HA -0.379 3.657 4.120 -0.140 0.000 0.250 12 V C 1.339 177.473 176.094 0.067 0.000 1.058 12 V CA 3.325 65.558 62.300 -0.112 0.000 1.064 12 V CB -1.471 30.242 31.823 -0.183 0.000 0.675 12 V HN -0.382 7.655 8.190 -0.237 0.011 0.461 13 E N 1.082 121.335 120.200 0.087 0.000 2.085 13 E HA -0.387 4.298 4.350 0.559 0.000 0.194 13 E C 1.691 178.300 176.600 0.015 0.000 0.994 13 E CA 3.184 59.716 56.400 0.220 0.000 0.801 13 E CB -0.684 29.103 29.700 0.146 0.000 0.743 13 E HN 0.248 8.493 8.360 0.005 0.118 0.453 14 A N -1.887 120.895 122.820 -0.062 0.000 1.975 14 A HA -0.076 4.134 4.320 -0.184 0.000 0.215 14 A C 1.747 179.185 177.584 -0.242 0.000 1.170 14 A CA 2.111 54.059 52.037 -0.150 0.000 0.656 14 A CB -0.516 18.428 19.000 -0.093 0.000 0.821 14 A HN -0.620 7.507 8.150 -0.027 0.007 0.449 15 L N -0.701 120.349 121.223 -0.289 0.000 1.989 15 L HA -0.444 3.657 4.340 -0.399 0.000 0.211 15 L C 1.977 178.443 176.870 -0.673 0.000 1.071 15 L CA 3.421 57.933 54.840 -0.546 0.000 0.749 15 L CB 0.178 41.731 42.059 -0.843 0.000 0.890 15 L HN -0.288 7.733 8.230 -0.208 0.084 0.431 16 Y N -5.263 114.571 120.300 -0.777 0.000 2.561 16 Y HA -0.145 4.133 4.550 -0.453 0.000 0.291 16 Y C 1.208 176.998 175.900 -0.184 0.000 1.141 16 Y CA 0.243 58.105 58.100 -0.397 0.000 1.303 16 Y CB -1.070 37.407 38.460 0.029 0.000 1.015 16 Y HN -0.104 8.039 8.280 -0.229 0.000 0.547 17 L N 0.078 120.884 121.223 -0.695 0.000 2.141 17 L HA -0.236 3.697 4.340 -0.678 0.000 0.209 17 L C 1.136 177.825 176.870 -0.302 0.000 1.094 17 L CA 2.839 57.338 54.840 -0.569 0.000 0.763 17 L CB -0.436 41.349 42.059 -0.456 0.000 0.908 17 L HN -0.615 7.098 8.230 -0.592 0.161 0.437 18 V N -2.061 117.699 119.914 -0.257 0.000 2.307 18 V HA -0.368 3.665 4.120 -0.146 0.000 0.245 18 V C 2.262 178.277 176.094 -0.132 0.000 1.045 18 V CA 2.678 64.874 62.300 -0.173 0.000 1.024 18 V CB -0.836 30.887 31.823 -0.167 0.000 0.651 18 V HN -0.552 7.341 8.190 -0.304 0.115 0.449 19 C N -2.948 116.272 119.300 -0.133 0.000 2.446 19 C HA -0.231 4.200 4.460 -0.049 0.000 0.277 19 C C 1.723 176.694 174.990 -0.031 0.000 1.275 19 C CA 3.037 62.021 59.018 -0.056 0.000 1.727 19 C CB -0.914 26.825 27.740 -0.002 0.000 2.010 19 C HN -0.574 7.472 8.230 -0.189 0.071 0.486 20 G N 0.553 109.322 108.800 -0.052 0.000 4.430 20 G HA2 -0.477 3.438 3.960 -0.075 0.000 0.332 20 G HA3 -0.477 3.457 3.960 -0.044 0.000 0.332 20 G C 0.615 175.536 174.900 0.035 0.000 1.338 20 G CA 1.910 46.989 45.100 -0.035 0.000 1.024 20 G HN 0.452 8.563 8.290 -0.102 0.118 0.750 21 E N 3.324 123.541 120.200 0.028 0.000 2.478 21 E HA 0.090 4.471 4.350 0.052 0.000 0.194 21 E C 0.383 177.017 176.600 0.057 0.000 1.045 21 E CA -0.087 56.338 56.400 0.042 0.000 0.868 21 E CB 0.099 29.814 29.700 0.025 0.000 0.885 21 E HN -0.034 8.314 8.360 0.009 0.017 0.505 22 R N -0.994 119.544 120.500 0.063 0.000 2.700 22 R HA 0.242 4.623 4.340 0.068 0.000 0.253 22 R C 0.174 176.556 176.300 0.137 0.000 1.091 22 R CA -0.852 55.295 56.100 0.077 0.000 1.104 22 R CB 1.227 31.558 30.300 0.052 0.000 1.202 22 R HN -0.676 7.432 8.270 0.050 0.193 0.532 23 G N -1.740 107.148 108.800 0.147 0.000 2.990 23 G HA2 0.372 4.533 3.960 0.336 0.000 0.208 23 G HA3 0.372 4.412 3.960 0.133 0.000 0.208 23 G C -1.792 173.302 174.900 0.324 0.000 1.334 23 G CA -0.814 44.424 45.100 0.230 0.000 1.024 23 G HN 0.028 8.382 8.290 0.106 0.000 0.574 24 F N -2.695 117.219 119.950 -0.060 0.000 2.769 24 F HA 0.270 4.571 4.527 -0.377 0.000 0.313 24 F C -1.802 173.936 175.800 -0.103 0.000 1.146 24 F CA -0.757 57.114 58.000 -0.214 0.000 0.934 24 F CB 0.735 39.616 39.000 -0.198 0.000 1.283 24 F HN -0.260 8.024 8.300 -0.027 0.000 0.443 25 F N 0.825 120.801 119.950 0.045 0.000 2.411 25 F HA 0.360 4.771 4.527 -0.194 0.000 0.352 25 F C -1.450 174.398 175.800 0.080 0.000 1.123 25 F CA -1.764 56.206 58.000 -0.050 0.000 1.044 25 F CB 0.609 39.609 39.000 0.001 0.000 1.135 25 F HN -0.225 7.417 8.300 -1.096 0.000 0.461 26 Y N 6.576 126.885 120.300 0.015 0.000 2.328 26 Y HA 0.190 4.869 4.550 0.215 0.000 0.336 26 Y C -1.145 174.806 175.900 0.085 0.000 0.960 26 Y CA -0.753 57.404 58.100 0.095 0.000 1.134 26 Y CB 1.283 39.764 38.460 0.035 0.000 1.166 26 Y HN 0.320 8.640 8.280 0.066 0.000 0.464 27 T N 7.659 121.948 114.554 -0.443 0.000 2.991 27 T HA 0.383 4.555 4.350 -0.297 0.000 0.347 27 T C -1.666 172.711 174.700 -0.538 0.000 1.122 27 T CA -3.777 58.098 62.100 -0.376 0.000 1.062 27 T CB -0.100 68.686 68.868 -0.136 0.000 1.043 27 T HN 0.239 8.261 8.240 -0.362 0.000 0.491 28 P HA 0.114 4.328 4.420 -0.344 0.000 0.238 28 P C -1.407 175.829 177.300 -0.106 0.000 1.714 28 P CA -0.119 62.789 63.100 -0.318 0.000 0.908 28 P CB -1.218 30.422 31.700 -0.099 0.000 1.893 29 K N -2.382 117.951 120.400 -0.112 0.000 2.424 29 K HA 0.121 4.427 4.320 -0.023 0.000 0.198 29 K C -0.501 176.082 176.600 -0.029 0.000 1.190 29 K CA 0.203 56.461 56.287 -0.049 0.000 0.935 29 K CB 2.373 34.841 32.500 -0.053 0.000 1.087 29 K HN 0.409 8.446 8.250 -0.168 0.112 0.524 30 T N 0.000 114.531 114.554 -0.038 0.000 3.816 30 T HA 0.000 4.352 4.350 0.003 0.000 0.228 30 T CA 0.000 62.094 62.100 -0.010 0.000 1.349 30 T CB 0.000 68.865 68.868 -0.005 0.000 0.612 30 T HN 0.000 8.197 8.240 -0.072 0.000 0.658