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 1ai0_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 4.538 4.527 0.018 0.000 0.279 1 F C 0.000 175.817 175.800 0.028 0.000 0.967 1 F CA 0.000 58.011 58.000 0.019 0.000 1.383 1 F CB 0.000 39.011 39.000 0.018 0.000 1.145 2 V N 2.924 122.914 119.914 0.127 0.000 2.999 2 V HA -0.101 4.141 4.120 0.202 0.000 0.307 2 V C -0.652 175.541 176.094 0.166 0.000 1.084 2 V CA 0.841 63.230 62.300 0.149 0.000 1.155 2 V CB 0.758 32.621 31.823 0.067 0.000 0.975 2 V HN -0.397 7.786 8.190 -0.012 0.000 0.490 3 N N 4.098 122.902 118.700 0.172 0.000 2.488 3 N HA -0.115 4.700 4.740 0.125 0.000 0.320 3 N C 1.005 176.599 175.510 0.140 0.000 0.849 3 N CA 1.283 54.416 53.050 0.139 0.000 1.241 3 N CB 0.435 38.995 38.487 0.120 0.000 2.389 3 N HN -0.004 8.493 8.380 0.194 0.000 1.185 4 Q N 1.031 120.924 119.800 0.155 0.000 2.187 4 Q HA -0.144 4.266 4.340 0.117 0.000 0.199 4 Q C 1.869 177.966 176.000 0.162 0.000 0.957 4 Q CA 3.411 59.299 55.803 0.143 0.000 0.857 4 Q CB 0.223 29.043 28.738 0.136 0.000 0.929 4 Q HN 0.355 8.729 8.270 0.172 0.000 0.453 5 H N 0.040 119.166 119.070 0.093 0.000 2.363 5 H HA -0.157 4.444 4.556 0.075 0.000 0.301 5 H C 1.579 176.948 175.328 0.067 0.000 1.074 5 H CA 3.123 59.215 56.048 0.074 0.000 1.354 5 H CB -0.212 29.587 29.762 0.061 0.000 1.397 5 H HN 0.134 8.564 8.280 0.280 0.018 0.516 6 L N -3.300 118.006 121.223 0.138 0.000 2.341 6 L HA -0.041 4.314 4.340 0.026 0.000 0.214 6 L C 1.582 178.539 176.870 0.146 0.000 1.115 6 L CA 1.372 56.275 54.840 0.104 0.000 0.820 6 L CB -0.424 41.730 42.059 0.159 0.000 0.944 6 L HN -0.289 8.063 8.230 0.204 0.000 0.452 7 C N 0.008 119.384 119.300 0.127 0.000 2.467 7 C HA -0.232 4.330 4.460 0.171 0.000 0.279 7 C C 2.053 177.112 174.990 0.116 0.000 1.347 7 C CA 2.653 61.752 59.018 0.134 0.000 1.748 7 C CB -1.435 26.366 27.740 0.102 0.000 1.977 7 C HN -0.010 8.159 8.230 0.119 0.133 0.501 8 G N -1.772 107.065 108.800 0.062 0.000 2.572 8 G HA2 -0.116 3.934 3.960 0.150 0.000 0.216 8 G HA3 -0.116 3.873 3.960 0.048 0.000 0.216 8 G C 0.751 175.590 174.900 -0.101 0.000 1.133 8 G CA 1.613 46.740 45.100 0.046 0.000 0.791 8 G HN -0.079 8.236 8.290 0.042 0.000 0.538 9 S N 0.618 116.244 115.700 -0.123 0.000 2.496 9 S HA -0.099 4.225 4.470 -0.243 0.000 0.224 9 S C 1.050 175.538 174.600 -0.186 0.000 0.996 9 S CA 2.839 60.917 58.200 -0.203 0.000 0.927 9 S CB 0.086 63.143 63.200 -0.238 0.000 0.774 9 S HN -0.626 7.478 8.310 -0.077 0.159 0.524 10 H N 1.709 120.753 119.070 -0.043 0.000 2.551 10 H HA 0.046 4.593 4.556 -0.016 0.000 0.266 10 H C 1.466 176.790 175.328 -0.008 0.000 0.964 10 H CA 2.756 58.794 56.048 -0.016 0.000 1.180 10 H CB 0.472 30.233 29.762 -0.002 0.000 1.408 10 H HN -0.771 7.430 8.280 0.114 0.148 0.563 11 L N -2.213 119.064 121.223 0.091 0.000 2.189 11 L HA -0.081 4.307 4.340 0.081 0.000 0.199 11 L C 1.685 178.568 176.870 0.022 0.000 1.074 11 L CA 2.239 57.128 54.840 0.082 0.000 0.783 11 L CB 0.169 42.322 42.059 0.157 0.000 0.955 11 L HN -0.774 7.342 8.230 0.066 0.154 0.460 12 V N -3.609 116.269 119.914 -0.060 0.000 2.277 12 V HA -0.560 3.509 4.120 -0.084 0.000 0.253 12 V C 1.473 177.578 176.094 0.019 0.000 1.067 12 V CA 3.347 65.586 62.300 -0.102 0.000 1.047 12 V CB -1.134 30.556 31.823 -0.221 0.000 0.649 12 V HN -0.623 7.498 8.190 -0.114 0.000 0.447 13 E N 0.039 120.264 120.200 0.041 0.000 2.085 13 E HA -0.359 4.253 4.350 0.438 0.000 0.194 13 E C 1.685 178.350 176.600 0.109 0.000 0.994 13 E CA 2.826 59.350 56.400 0.208 0.000 0.801 13 E CB -0.435 29.310 29.700 0.075 0.000 0.743 13 E HN -0.500 7.842 8.360 -0.032 -0.001 0.453 14 A N -3.194 119.623 122.820 -0.005 0.000 2.359 14 A HA -0.006 4.219 4.320 -0.158 0.000 0.240 14 A C -0.483 177.010 177.584 -0.152 0.000 1.306 14 A CA 0.808 52.788 52.037 -0.095 0.000 0.898 14 A CB -0.856 18.127 19.000 -0.029 0.000 0.956 14 A HN -0.492 7.585 8.150 0.019 0.084 0.497 15 L N -2.264 118.841 121.223 -0.197 0.000 2.614 15 L HA 0.090 4.313 4.340 -0.196 0.000 0.185 15 L C 0.960 177.534 176.870 -0.493 0.000 1.098 15 L CA 1.106 55.773 54.840 -0.288 0.000 0.852 15 L CB 1.349 43.240 42.059 -0.280 0.000 1.213 15 L HN -0.305 7.645 8.230 -0.117 0.209 0.491 16 Y N -2.185 117.662 120.300 -0.754 0.000 2.315 16 Y HA -0.376 3.730 4.550 -0.741 0.000 0.288 16 Y C 1.342 177.109 175.900 -0.222 0.000 1.154 16 Y CA 2.374 60.104 58.100 -0.616 0.000 1.229 16 Y CB -1.024 37.202 38.460 -0.390 0.000 0.980 16 Y HN -0.587 7.506 8.280 -0.312 0.000 0.540 17 L N -1.484 118.971 121.223 -1.281 0.000 2.056 17 L HA -0.321 3.513 4.340 -0.844 0.000 0.207 17 L C 2.032 178.669 176.870 -0.388 0.000 1.078 17 L CA 2.429 56.738 54.840 -0.885 0.000 0.749 17 L CB -0.153 41.433 42.059 -0.788 0.000 0.901 17 L HN -0.581 6.793 8.230 -1.377 0.030 0.433 18 V N -1.411 118.319 119.914 -0.307 0.000 2.287 18 V HA -0.511 3.526 4.120 -0.138 0.000 0.248 18 V C 2.194 178.226 176.094 -0.103 0.000 1.053 18 V CA 2.866 65.069 62.300 -0.161 0.000 1.027 18 V CB -0.778 30.971 31.823 -0.122 0.000 0.646 18 V HN -0.746 7.144 8.190 -0.364 0.083 0.447 19 C N -1.732 117.515 119.300 -0.088 0.000 2.386 19 C HA -0.346 4.127 4.460 0.021 0.000 0.279 19 C C 0.466 175.454 174.990 -0.003 0.000 1.208 19 C CA 2.688 61.706 59.018 0.001 0.000 1.747 19 C CB -0.599 27.188 27.740 0.078 0.000 2.046 19 C HN -0.580 7.565 8.230 -0.141 0.000 0.453 20 G N -2.162 106.625 108.800 -0.020 0.000 2.309 20 G HA2 -0.287 3.652 3.960 -0.036 0.000 0.183 20 G HA3 -0.287 3.668 3.960 -0.008 0.000 0.183 20 G C -0.840 174.082 174.900 0.037 0.000 1.063 20 G CA -0.170 44.925 45.100 -0.009 0.000 0.768 20 G HN -0.473 7.790 8.290 -0.045 0.000 0.490 21 E N -3.646 116.601 120.200 0.078 0.000 2.309 21 E HA -0.505 3.925 4.350 0.133 0.000 0.250 21 E C -0.719 175.938 176.600 0.095 0.000 1.120 21 E CA 0.550 57.009 56.400 0.099 0.000 0.730 21 E CB -0.412 29.329 29.700 0.068 0.000 1.271 21 E HN 0.104 8.518 8.360 0.089 0.000 0.396 22 R N -1.372 119.202 120.500 0.123 0.000 2.493 22 R HA 0.242 4.636 4.340 0.091 0.000 0.177 22 R C -0.955 175.432 176.300 0.146 0.000 0.861 22 R CA 0.631 56.801 56.100 0.117 0.000 1.083 22 R CB 1.783 32.150 30.300 0.111 0.000 1.328 22 R HN 0.324 8.687 8.270 0.155 0.000 0.615 23 G N -2.101 106.833 108.800 0.223 0.000 2.316 23 G HA2 -0.139 3.933 3.960 0.188 0.000 0.468 23 G HA3 -0.139 3.886 3.960 0.109 0.000 0.468 23 G C -2.168 172.947 174.900 0.357 0.000 1.523 23 G CA -0.539 44.685 45.100 0.206 0.000 0.972 23 G HN -0.330 8.117 8.290 0.262 0.000 0.667 24 F N -1.144 118.821 119.950 0.026 0.000 2.779 24 F HA 0.327 5.079 4.527 0.375 0.000 0.316 24 F C -2.673 173.135 175.800 0.012 0.000 1.164 24 F CA -1.258 56.851 58.000 0.182 0.000 0.924 24 F CB 1.123 40.223 39.000 0.165 0.000 1.348 24 F HN -0.326 7.731 8.300 -0.405 0.000 0.467 25 F N -0.467 119.537 119.950 0.091 0.000 2.540 25 F HA 0.314 4.710 4.527 -0.218 0.000 0.317 25 F C -1.448 174.476 175.800 0.206 0.000 1.104 25 F CA -0.679 57.311 58.000 -0.017 0.000 0.913 25 F CB 2.118 41.118 39.000 -0.002 0.000 1.170 25 F HN -0.207 8.535 8.300 0.736 0.000 0.450 26 Y N 4.425 124.826 120.300 0.170 0.000 2.555 26 Y HA 0.178 4.875 4.550 0.246 0.000 0.326 26 Y C -1.033 174.946 175.900 0.132 0.000 0.984 26 Y CA -0.371 57.850 58.100 0.201 0.000 1.298 26 Y CB 0.291 38.880 38.460 0.215 0.000 1.094 26 Y HN 0.310 8.706 8.280 0.194 0.000 0.500 27 T N 9.029 123.498 114.554 -0.142 0.000 2.934 27 T HA 0.311 4.680 4.350 0.031 0.000 0.328 27 T C -2.420 172.169 174.700 -0.185 0.000 1.068 27 T CA -2.334 59.725 62.100 -0.068 0.000 1.018 27 T CB 0.464 69.338 68.868 0.009 0.000 1.009 27 T HN 0.114 8.227 8.240 -0.212 0.000 0.471 28 P HA 0.235 4.539 4.420 -0.194 0.000 0.280 28 P C -1.212 176.070 177.300 -0.031 0.000 1.300 28 P CA -0.523 62.509 63.100 -0.113 0.000 0.785 28 P CB 0.476 32.188 31.700 0.019 0.000 0.874 29 K N 2.544 122.920 120.400 -0.039 0.000 2.625 29 K HA 0.176 4.496 4.320 0.000 0.000 0.284 29 K C -0.806 175.784 176.600 -0.017 0.000 0.984 29 K CA -0.474 55.805 56.287 -0.014 0.000 0.865 29 K CB 2.065 34.559 32.500 -0.010 0.000 1.468 29 K HN 0.308 8.519 8.250 -0.064 0.000 0.407 30 T N 0.000 114.549 114.554 -0.008 0.000 3.816 30 T HA 0.000 4.344 4.350 -0.010 0.000 0.228 30 T CA 0.000 62.094 62.100 -0.009 0.000 1.349 30 T CB 0.000 68.865 68.868 -0.005 0.000 0.612 30 T HN 0.000 8.239 8.240 -0.002 0.000 0.658