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 4aiy_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 4.544 4.527 0.028 0.000 0.279 1 F C 0.000 175.821 175.800 0.035 0.000 0.967 1 F CA 0.000 58.015 58.000 0.024 0.000 1.383 1 F CB 0.000 39.010 39.000 0.017 0.000 1.145 2 V N 0.327 120.373 119.914 0.221 0.000 2.719 2 V HA -0.218 4.018 4.120 0.193 0.000 0.252 2 V C 0.604 176.719 176.094 0.034 0.000 1.065 2 V CA 1.548 63.933 62.300 0.142 0.000 1.086 2 V CB -0.114 31.785 31.823 0.127 0.000 0.700 2 V HN -0.069 8.263 8.190 0.237 0.000 0.467 3 N N 0.099 118.803 118.700 0.007 0.000 2.094 3 N HA -0.325 4.410 4.740 -0.008 0.000 0.191 3 N C 2.059 177.540 175.510 -0.049 0.000 1.023 3 N CA 3.090 56.129 53.050 -0.018 0.000 0.857 3 N CB -0.544 37.934 38.487 -0.014 0.000 1.013 3 N HN 0.158 8.533 8.380 0.029 0.022 0.426 4 Q N 0.084 119.820 119.800 -0.106 0.000 2.002 4 Q HA -0.361 3.932 4.340 -0.078 0.000 0.204 4 Q C 2.401 178.367 176.000 -0.056 0.000 0.988 4 Q CA 3.738 59.471 55.803 -0.117 0.000 0.843 4 Q CB -0.094 28.494 28.738 -0.251 0.000 0.908 4 Q HN -0.136 8.036 8.270 -0.156 0.004 0.420 5 H N -1.720 117.270 119.070 -0.133 0.000 2.543 5 H HA -0.219 4.322 4.556 -0.026 0.000 0.286 5 H C 0.401 175.688 175.328 -0.069 0.000 1.037 5 H CA 2.334 58.345 56.048 -0.061 0.000 1.250 5 H CB -0.027 29.718 29.762 -0.028 0.000 1.373 5 H HN -0.142 8.118 8.280 -0.033 0.000 0.580 6 L N -4.328 116.918 121.223 0.038 0.000 2.347 6 L HA 0.068 4.389 4.340 -0.031 0.000 0.196 6 L C 2.013 178.762 176.870 -0.202 0.000 1.072 6 L CA 1.318 56.124 54.840 -0.056 0.000 0.817 6 L CB 0.883 42.920 42.059 -0.037 0.000 1.029 6 L HN -0.831 7.223 8.230 0.023 0.190 0.478 7 C N -1.060 118.153 119.300 -0.144 0.000 2.422 7 C HA -0.165 4.142 4.460 -0.254 0.000 0.279 7 C C 2.624 177.541 174.990 -0.123 0.000 1.305 7 C CA 1.870 60.798 59.018 -0.150 0.000 1.757 7 C CB -1.850 25.863 27.740 -0.045 0.000 1.962 7 C HN 0.883 8.942 8.230 -0.083 0.121 0.499 8 G N 0.544 109.300 108.800 -0.073 0.000 2.485 8 G HA2 -0.414 3.620 3.960 0.125 0.000 0.221 8 G HA3 -0.414 3.600 3.960 0.090 0.000 0.221 8 G C 0.665 175.423 174.900 -0.236 0.000 1.115 8 G CA 2.038 47.134 45.100 -0.007 0.000 0.751 8 G HN 0.219 8.455 8.290 -0.066 0.014 0.567 9 S N 0.641 116.181 115.700 -0.267 0.000 2.423 9 S HA -0.239 4.050 4.470 -0.301 0.000 0.231 9 S C 1.924 176.463 174.600 -0.101 0.000 1.014 9 S CA 2.846 60.890 58.200 -0.260 0.000 0.965 9 S CB 0.150 63.197 63.200 -0.255 0.000 0.785 9 S HN -0.522 7.477 8.310 -0.259 0.155 0.495 10 H N 0.945 119.942 119.070 -0.122 0.000 2.497 10 H HA 0.041 4.537 4.556 -0.100 0.000 0.282 10 H C 1.984 177.246 175.328 -0.111 0.000 1.003 10 H CA 0.727 56.717 56.048 -0.097 0.000 1.307 10 H CB -0.034 29.697 29.762 -0.051 0.000 1.437 10 H HN -0.129 7.870 8.280 -0.225 0.147 0.544 11 L N -1.365 119.866 121.223 0.014 0.000 2.046 11 L HA -0.308 4.039 4.340 0.011 0.000 0.208 11 L C 1.954 178.745 176.870 -0.133 0.000 1.077 11 L CA 3.293 58.128 54.840 -0.008 0.000 0.747 11 L CB -0.652 41.470 42.059 0.105 0.000 0.896 11 L HN -0.271 7.857 8.230 -0.009 0.097 0.432 12 V N -4.411 115.341 119.914 -0.268 0.000 2.407 12 V HA -0.426 3.363 4.120 -0.553 0.000 0.248 12 V C 1.587 177.410 176.094 -0.452 0.000 1.055 12 V CA 3.473 65.512 62.300 -0.434 0.000 1.049 12 V CB -1.494 30.094 31.823 -0.391 0.000 0.662 12 V HN -0.538 7.468 8.190 -0.299 0.005 0.455 13 E N 0.611 120.654 120.200 -0.262 0.000 2.085 13 E HA -0.410 3.810 4.350 -0.217 0.000 0.194 13 E C 2.199 178.888 176.600 0.148 0.000 0.994 13 E CA 3.302 59.667 56.400 -0.057 0.000 0.801 13 E CB -0.463 29.242 29.700 0.008 0.000 0.743 13 E HN -0.585 7.557 8.360 -0.186 0.107 0.453 14 A N -1.144 121.670 122.820 -0.010 0.000 1.929 14 A HA -0.155 4.164 4.320 -0.003 0.000 0.216 14 A C 2.026 179.555 177.584 -0.092 0.000 1.176 14 A CA 2.717 54.737 52.037 -0.029 0.000 0.628 14 A CB -0.574 18.398 19.000 -0.047 0.000 0.816 14 A HN -0.574 7.540 8.150 -0.057 0.003 0.444 15 L N -0.661 120.416 121.223 -0.243 0.000 1.943 15 L HA -0.438 3.712 4.340 -0.317 0.000 0.215 15 L C 1.783 178.410 176.870 -0.405 0.000 1.074 15 L CA 3.450 58.005 54.840 -0.474 0.000 0.759 15 L CB -0.156 41.292 42.059 -1.018 0.000 0.888 15 L HN 0.133 8.128 8.230 -0.264 0.077 0.433 16 Y N -3.849 115.977 120.300 -0.789 0.000 2.574 16 Y HA -0.150 4.248 4.550 -0.255 0.000 0.294 16 Y C 1.695 177.491 175.900 -0.174 0.000 1.142 16 Y CA -0.924 56.967 58.100 -0.348 0.000 1.314 16 Y CB -1.425 36.986 38.460 -0.081 0.000 0.991 16 Y HN -0.193 7.728 8.280 -0.598 0.000 0.555 17 L N 0.108 121.257 121.223 -0.124 0.000 2.127 17 L HA -0.227 3.814 4.340 -0.498 0.000 0.203 17 L C 1.470 178.240 176.870 -0.168 0.000 1.080 17 L CA 2.862 57.532 54.840 -0.283 0.000 0.768 17 L CB 0.053 42.024 42.059 -0.146 0.000 0.924 17 L HN -0.823 7.297 8.230 0.123 0.184 0.444 18 V N -0.846 118.998 119.914 -0.117 0.000 2.358 18 V HA -0.411 3.661 4.120 -0.081 0.000 0.246 18 V C 2.137 178.185 176.094 -0.078 0.000 1.047 18 V CA 3.802 66.048 62.300 -0.090 0.000 1.035 18 V CB -0.194 31.580 31.823 -0.082 0.000 0.658 18 V HN 0.070 8.089 8.190 -0.109 0.106 0.452 19 C N -2.736 116.517 119.300 -0.078 0.000 2.432 19 C HA -0.175 4.274 4.460 -0.018 0.000 0.280 19 C C 1.076 176.046 174.990 -0.033 0.000 1.353 19 C CA 2.463 61.464 59.018 -0.028 0.000 1.766 19 C CB -1.585 26.170 27.740 0.025 0.000 1.924 19 C HN 0.296 8.463 8.230 -0.105 0.000 0.509 20 G N 0.473 109.220 108.800 -0.087 0.000 2.846 20 G HA2 -0.481 3.376 3.960 -0.172 0.000 0.317 20 G HA3 -0.481 3.433 3.960 -0.077 0.000 0.317 20 G C 0.053 174.913 174.900 -0.067 0.000 1.210 20 G CA 1.927 46.963 45.100 -0.107 0.000 0.972 20 G HN -0.222 7.764 8.290 -0.126 0.228 0.567 21 E N 3.061 123.250 120.200 -0.020 0.000 2.307 21 E HA 0.057 4.415 4.350 0.012 0.000 0.195 21 E C 1.042 177.678 176.600 0.058 0.000 0.975 21 E CA 0.028 56.437 56.400 0.014 0.000 0.878 21 E CB 0.573 30.277 29.700 0.008 0.000 0.845 21 E HN -0.054 8.294 8.360 -0.019 0.000 0.488 22 R N 0.347 120.883 120.500 0.060 0.000 2.811 22 R HA -0.054 4.335 4.340 0.081 0.000 0.265 22 R C 0.615 177.013 176.300 0.164 0.000 1.026 22 R CA 0.313 56.468 56.100 0.092 0.000 1.142 22 R CB 0.195 30.541 30.300 0.076 0.000 1.027 22 R HN -0.543 7.748 8.270 0.035 0.000 0.465 23 G N -1.010 107.893 108.800 0.173 0.000 2.557 23 G HA2 0.329 4.493 3.960 0.340 0.000 0.302 23 G HA3 0.329 4.367 3.960 0.131 0.000 0.302 23 G C -1.722 173.363 174.900 0.308 0.000 1.311 23 G CA -1.077 44.163 45.100 0.233 0.000 1.030 23 G HN -0.184 8.187 8.290 0.134 0.000 0.509 24 F N -1.698 118.255 119.950 0.004 0.000 2.665 24 F HA 0.225 4.599 4.527 -0.255 0.000 0.308 24 F C -1.916 173.829 175.800 -0.091 0.000 1.112 24 F CA -1.491 56.414 58.000 -0.159 0.000 0.972 24 F CB 1.200 40.091 39.000 -0.182 0.000 1.295 24 F HN -0.318 7.864 8.300 -0.196 0.000 0.440 25 F N 1.574 121.549 119.950 0.041 0.000 2.391 25 F HA 0.296 4.703 4.527 -0.199 0.000 0.359 25 F C -1.265 174.592 175.800 0.094 0.000 1.122 25 F CA -1.635 56.333 58.000 -0.052 0.000 1.120 25 F CB 0.395 39.385 39.000 -0.017 0.000 1.142 25 F HN -0.224 7.299 8.300 -1.296 0.000 0.483 26 Y N 7.571 127.879 120.300 0.012 0.000 2.369 26 Y HA 0.145 4.789 4.550 0.156 0.000 0.337 26 Y C -1.082 174.870 175.900 0.087 0.000 0.961 26 Y CA -0.579 57.581 58.100 0.100 0.000 1.186 26 Y CB 0.941 39.469 38.460 0.112 0.000 1.139 26 Y HN 0.225 8.550 8.280 0.075 0.000 0.494 27 T N 8.663 123.045 114.554 -0.286 0.000 2.912 27 T HA 0.406 4.716 4.350 -0.067 0.000 0.326 27 T C -1.895 172.590 174.700 -0.357 0.000 1.080 27 T CA -2.709 59.280 62.100 -0.184 0.000 1.000 27 T CB 0.764 69.604 68.868 -0.046 0.000 1.008 27 T HN 0.106 8.128 8.240 -0.364 0.000 0.473 28 P HA -0.033 4.169 4.420 -0.363 0.000 0.231 28 P C -0.569 176.662 177.300 -0.115 0.000 1.168 28 P CA 0.008 62.966 63.100 -0.237 0.000 0.779 28 P CB 0.601 32.276 31.700 -0.042 0.000 0.844 29 K N 0.110 120.470 120.400 -0.068 0.000 2.034 29 K HA -0.095 4.219 4.320 -0.011 0.000 0.225 29 K C -0.466 176.110 176.600 -0.040 0.000 1.190 29 K CA -0.155 56.115 56.287 -0.028 0.000 1.152 29 K CB -1.547 30.951 32.500 -0.004 0.000 1.300 29 K HN -0.197 7.974 8.250 -0.065 0.040 0.268 30 T N 0.000 114.524 114.554 -0.050 0.000 3.816 30 T HA 0.000 4.321 4.350 -0.048 0.000 0.228 30 T CA 0.000 62.074 62.100 -0.043 0.000 1.349 30 T CB 0.000 68.838 68.868 -0.050 0.000 0.612 30 T HN 0.000 8.169 8.240 -0.060 0.035 0.658