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 1aiy_1_D 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 4.539 4.527 0.020 0.000 0.279 1 F C 0.000 175.818 175.800 0.030 0.000 0.967 1 F CA 0.000 58.013 58.000 0.021 0.000 1.383 1 F CB 0.000 39.009 39.000 0.015 0.000 1.145 2 V N 0.770 120.853 119.914 0.281 0.000 2.843 2 V HA 0.023 4.244 4.120 0.168 0.000 0.305 2 V C -0.540 175.637 176.094 0.138 0.000 1.065 2 V CA 0.402 62.806 62.300 0.173 0.000 1.116 2 V CB 0.235 32.137 31.823 0.132 0.000 0.968 2 V HN -0.068 8.318 8.190 0.328 0.000 0.487 3 N N 2.893 121.674 118.700 0.134 0.000 2.468 3 N HA -0.156 4.649 4.740 0.109 0.000 0.321 3 N C 0.959 176.537 175.510 0.113 0.000 1.384 3 N CA 1.378 54.494 53.050 0.109 0.000 2.652 3 N CB 0.111 38.645 38.487 0.077 0.000 1.927 3 N HN -0.163 8.310 8.380 0.156 0.000 1.148 4 Q N 0.766 120.640 119.800 0.123 0.000 2.137 4 Q HA -0.192 4.207 4.340 0.098 0.000 0.198 4 Q C 0.963 177.048 176.000 0.141 0.000 0.960 4 Q CA 3.364 59.239 55.803 0.119 0.000 0.847 4 Q CB 0.244 29.051 28.738 0.114 0.000 0.915 4 Q HN 0.257 8.604 8.270 0.128 0.000 0.448 5 H N -0.923 118.196 119.070 0.080 0.000 2.423 5 H HA -0.226 4.381 4.556 0.086 0.000 0.297 5 H C 0.777 176.143 175.328 0.062 0.000 1.075 5 H CA 2.776 58.868 56.048 0.074 0.000 1.342 5 H CB -0.243 29.557 29.762 0.062 0.000 1.395 5 H HN 0.297 8.733 8.280 0.259 0.000 0.530 6 L N -3.495 117.807 121.223 0.131 0.000 2.354 6 L HA 0.058 4.404 4.340 0.010 0.000 0.212 6 L C 0.867 177.802 176.870 0.107 0.000 1.091 6 L CA 0.626 55.519 54.840 0.088 0.000 0.828 6 L CB 0.110 42.259 42.059 0.151 0.000 0.973 6 L HN -0.589 7.730 8.230 0.182 0.020 0.461 7 C N -0.065 119.298 119.300 0.105 0.000 2.464 7 C HA -0.188 4.364 4.460 0.153 0.000 0.278 7 C C 1.853 176.875 174.990 0.054 0.000 1.375 7 C CA 1.975 61.055 59.018 0.103 0.000 1.761 7 C CB -1.348 26.439 27.740 0.079 0.000 1.944 7 C HN -0.056 8.048 8.230 0.103 0.188 0.509 8 G N -2.252 106.558 108.800 0.017 0.000 2.813 8 G HA2 -0.019 3.930 3.960 -0.019 0.000 0.209 8 G HA3 -0.019 3.982 3.960 0.068 0.000 0.209 8 G C 0.078 174.876 174.900 -0.169 0.000 1.150 8 G CA 1.090 46.175 45.100 -0.025 0.000 0.785 8 G HN -0.158 8.123 8.290 0.020 0.021 0.535 9 S N -1.154 114.450 115.700 -0.160 0.000 2.503 9 S HA 0.003 4.339 4.470 -0.222 0.000 0.215 9 S C 1.286 175.741 174.600 -0.242 0.000 1.003 9 S CA 0.996 59.059 58.200 -0.228 0.000 0.910 9 S CB 0.486 63.527 63.200 -0.265 0.000 0.790 9 S HN -0.893 7.168 8.310 -0.106 0.185 0.514 10 H N 1.480 120.496 119.070 -0.090 0.000 2.551 10 H HA 0.085 4.602 4.556 -0.066 0.000 0.266 10 H C 1.338 176.598 175.328 -0.113 0.000 0.964 10 H CA 2.132 58.132 56.048 -0.079 0.000 1.180 10 H CB 0.456 30.184 29.762 -0.056 0.000 1.408 10 H HN -0.583 7.698 8.280 0.002 0.000 0.563 11 L N -2.716 118.478 121.223 -0.049 0.000 2.416 11 L HA -0.021 4.258 4.340 -0.102 0.000 0.216 11 L C 0.644 177.390 176.870 -0.207 0.000 1.098 11 L CA 1.093 55.858 54.840 -0.125 0.000 0.840 11 L CB 0.201 42.182 42.059 -0.131 0.000 0.981 11 L HN -0.765 7.375 8.230 -0.075 0.045 0.462 12 V N -3.146 116.643 119.914 -0.207 0.000 2.358 12 V HA -0.297 3.734 4.120 -0.147 0.000 0.246 12 V C 1.511 177.560 176.094 -0.076 0.000 1.047 12 V CA 2.727 64.948 62.300 -0.132 0.000 1.035 12 V CB 0.236 32.012 31.823 -0.078 0.000 0.658 12 V HN -0.479 7.588 8.190 -0.205 0.000 0.452 13 E N -0.661 119.496 120.200 -0.072 0.000 2.106 13 E HA -0.282 4.164 4.350 0.160 0.000 0.192 13 E C 1.287 177.626 176.600 -0.435 0.000 0.984 13 E CA 3.033 59.372 56.400 -0.100 0.000 0.806 13 E CB -0.363 29.322 29.700 -0.025 0.000 0.750 13 E HN -0.415 7.897 8.360 -0.079 0.000 0.458 14 A N -3.098 119.531 122.820 -0.319 0.000 2.370 14 A HA 0.024 4.113 4.320 -0.385 0.000 0.238 14 A C -0.309 177.021 177.584 -0.424 0.000 1.289 14 A CA 0.764 52.595 52.037 -0.344 0.000 0.885 14 A CB -0.638 18.241 19.000 -0.201 0.000 0.961 14 A HN -0.270 7.654 8.150 -0.216 0.096 0.499 15 L N -1.422 119.459 121.223 -0.570 0.000 2.488 15 L HA -0.067 3.952 4.340 -0.534 0.000 0.186 15 L C 0.650 176.982 176.870 -0.896 0.000 1.124 15 L CA 1.702 56.109 54.840 -0.721 0.000 0.838 15 L CB 1.238 42.763 42.059 -0.890 0.000 1.107 15 L HN -0.494 7.175 8.230 -0.580 0.212 0.494 16 Y N -2.520 117.256 120.300 -0.874 0.000 2.352 16 Y HA -0.271 3.927 4.550 -0.588 0.000 0.292 16 Y C 1.498 177.257 175.900 -0.235 0.000 1.136 16 Y CA 1.677 59.471 58.100 -0.511 0.000 1.227 16 Y CB -0.893 37.488 38.460 -0.132 0.000 0.991 16 Y HN -0.592 7.225 8.280 -0.771 0.000 0.545 17 L N -1.169 119.403 121.223 -1.085 0.000 2.141 17 L HA -0.207 3.956 4.340 -0.296 0.000 0.209 17 L C 1.347 178.040 176.870 -0.295 0.000 1.094 17 L CA 2.462 56.942 54.840 -0.601 0.000 0.763 17 L CB -0.570 41.080 42.059 -0.682 0.000 0.908 17 L HN -0.474 6.785 8.230 -1.574 0.027 0.437 18 V N -0.960 118.761 119.914 -0.321 0.000 2.244 18 V HA -0.415 3.608 4.120 -0.162 0.000 0.244 18 V C 1.843 177.864 176.094 -0.122 0.000 1.042 18 V CA 3.212 65.394 62.300 -0.197 0.000 1.006 18 V CB -0.229 31.469 31.823 -0.209 0.000 0.641 18 V HN -0.793 7.012 8.190 -0.444 0.119 0.446 19 C N -2.633 116.597 119.300 -0.118 0.000 2.413 19 C HA -0.247 4.203 4.460 -0.018 0.000 0.276 19 C C 1.422 176.414 174.990 0.005 0.000 1.236 19 C CA 2.010 61.012 59.018 -0.028 0.000 1.735 19 C CB -1.171 26.581 27.740 0.020 0.000 2.031 19 C HN -0.509 7.605 8.230 -0.193 0.000 0.474 20 G N -0.463 108.348 108.800 0.019 0.000 2.754 20 G HA2 -0.358 3.632 3.960 0.049 0.000 0.241 20 G HA3 -0.358 3.619 3.960 0.027 0.000 0.241 20 G C -0.627 174.322 174.900 0.081 0.000 1.281 20 G CA 0.453 45.581 45.100 0.046 0.000 0.971 20 G HN -0.220 8.075 8.290 0.008 0.000 0.569 21 E N 2.922 123.160 120.200 0.062 0.000 2.418 21 E HA -0.101 4.289 4.350 0.067 0.000 0.197 21 E C 0.697 177.344 176.600 0.078 0.000 1.026 21 E CA 0.494 56.932 56.400 0.064 0.000 0.862 21 E CB 0.249 29.976 29.700 0.046 0.000 0.799 21 E HN 0.271 8.658 8.360 0.046 0.000 0.518 22 R N -1.329 119.223 120.500 0.088 0.000 2.541 22 R HA 0.079 4.477 4.340 0.097 0.000 0.263 22 R C -0.037 176.366 176.300 0.171 0.000 1.112 22 R CA -0.305 55.861 56.100 0.110 0.000 1.170 22 R CB 1.236 31.595 30.300 0.099 0.000 1.167 22 R HN -0.534 7.719 8.270 0.077 0.063 0.582 23 G N -1.831 107.093 108.800 0.207 0.000 2.938 23 G HA2 0.356 4.573 3.960 0.428 0.000 0.258 23 G HA3 0.356 4.458 3.960 0.237 0.000 0.258 23 G C -1.837 173.349 174.900 0.477 0.000 1.356 23 G CA -0.664 44.636 45.100 0.334 0.000 1.052 23 G HN -0.164 8.228 8.290 0.169 0.000 0.550 24 F N -2.597 117.426 119.950 0.121 0.000 2.877 24 F HA 0.279 4.937 4.527 0.219 0.000 0.319 24 F C -2.045 173.876 175.800 0.202 0.000 1.174 24 F CA -0.818 57.266 58.000 0.141 0.000 0.903 24 F CB 1.107 40.116 39.000 0.014 0.000 1.357 24 F HN -0.120 8.344 8.300 0.273 0.000 0.472 25 F N -0.844 119.046 119.950 -0.101 0.000 2.561 25 F HA 0.346 4.654 4.527 -0.366 0.000 0.321 25 F C -1.840 173.965 175.800 0.008 0.000 1.065 25 F CA -1.485 56.403 58.000 -0.187 0.000 0.934 25 F CB 1.992 40.964 39.000 -0.047 0.000 1.215 25 F HN -0.324 7.961 8.300 -0.025 0.000 0.471 26 Y N 3.449 123.644 120.300 -0.175 0.000 2.322 26 Y HA 0.225 4.661 4.550 -0.191 0.000 0.324 26 Y C -1.561 174.361 175.900 0.036 0.000 1.027 26 Y CA -0.303 57.733 58.100 -0.108 0.000 1.179 26 Y CB 0.968 39.389 38.460 -0.064 0.000 1.136 26 Y HN 0.260 8.579 8.280 0.065 0.000 0.449 27 T N 9.172 123.505 114.554 -0.369 0.000 3.078 27 T HA 0.267 4.365 4.350 -0.420 0.000 0.328 27 T C -2.485 172.005 174.700 -0.349 0.000 0.987 27 T CA -2.087 59.815 62.100 -0.329 0.000 1.049 27 T CB 0.516 69.369 68.868 -0.025 0.000 1.011 27 T HN 0.016 8.139 8.240 -0.195 0.000 0.463 28 P HA 0.216 4.529 4.420 -0.178 0.000 0.277 28 P C -1.190 176.045 177.300 -0.109 0.000 1.354 28 P CA -0.412 62.538 63.100 -0.249 0.000 0.891 28 P CB 0.081 31.646 31.700 -0.225 0.000 1.058 29 K N 3.431 123.798 120.400 -0.055 0.000 2.610 29 K HA 0.203 4.512 4.320 -0.019 0.000 0.278 29 K C -1.274 175.324 176.600 -0.002 0.000 0.964 29 K CA -0.251 56.021 56.287 -0.024 0.000 0.859 29 K CB 1.897 34.380 32.500 -0.029 0.000 1.434 29 K HN 0.207 8.432 8.250 -0.042 0.000 0.410 30 T N 0.000 114.555 114.554 0.002 0.000 3.816 30 T HA 0.000 4.359 4.350 0.015 0.000 0.228 30 T CA 0.000 62.105 62.100 0.009 0.000 1.349 30 T CB 0.000 68.874 68.868 0.010 0.000 0.612 30 T HN 0.000 8.240 8.240 -0.000 0.000 0.658