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_F 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 0.000 175.816 175.800 0.027 0.000 0.967 1 F CA 0.000 58.011 58.000 0.019 0.000 1.383 1 F CB 0.000 39.010 39.000 0.017 0.000 1.145 2 V N 3.123 123.125 119.914 0.146 0.000 2.901 2 V HA -0.117 4.133 4.120 0.216 0.000 0.307 2 V C -0.651 175.544 176.094 0.169 0.000 1.084 2 V CA 0.938 63.334 62.300 0.161 0.000 1.184 2 V CB 0.731 32.597 31.823 0.073 0.000 0.941 2 V HN -0.393 7.796 8.190 -0.002 0.000 0.493 3 N N 4.334 123.138 118.700 0.173 0.000 2.495 3 N HA -0.110 4.704 4.740 0.124 0.000 0.313 3 N C 0.967 176.560 175.510 0.138 0.000 0.827 3 N CA 1.251 54.383 53.050 0.138 0.000 1.191 3 N CB 0.497 39.054 38.487 0.117 0.000 2.383 3 N HN -0.020 8.478 8.380 0.196 0.000 1.206 4 Q N 0.951 120.842 119.800 0.151 0.000 2.230 4 Q HA -0.167 4.241 4.340 0.112 0.000 0.202 4 Q C 1.923 178.019 176.000 0.160 0.000 0.963 4 Q CA 3.378 59.264 55.803 0.139 0.000 0.866 4 Q CB 0.223 29.040 28.738 0.131 0.000 0.931 4 Q HN 0.370 8.739 8.270 0.166 0.000 0.452 5 H N 0.032 119.158 119.070 0.093 0.000 2.363 5 H HA -0.146 4.456 4.556 0.077 0.000 0.301 5 H C 1.363 176.732 175.328 0.068 0.000 1.074 5 H CA 2.993 59.087 56.048 0.075 0.000 1.354 5 H CB -0.195 29.605 29.762 0.063 0.000 1.397 5 H HN 0.122 8.546 8.280 0.278 0.023 0.516 6 L N -3.466 117.838 121.223 0.134 0.000 2.418 6 L HA -0.027 4.325 4.340 0.021 0.000 0.218 6 L C 1.546 178.503 176.870 0.145 0.000 1.125 6 L CA 1.196 56.096 54.840 0.100 0.000 0.835 6 L CB -0.450 41.701 42.059 0.154 0.000 0.953 6 L HN -0.314 8.036 8.230 0.201 0.000 0.454 7 C N 0.474 119.848 119.300 0.125 0.000 2.475 7 C HA -0.227 4.333 4.460 0.166 0.000 0.279 7 C C 2.025 177.083 174.990 0.113 0.000 1.322 7 C CA 2.645 61.742 59.018 0.131 0.000 1.734 7 C CB -1.395 26.403 27.740 0.097 0.000 2.005 7 C HN 0.035 8.192 8.230 0.116 0.142 0.495 8 G N -1.673 107.164 108.800 0.062 0.000 2.534 8 G HA2 -0.135 3.920 3.960 0.159 0.000 0.217 8 G HA3 -0.135 3.861 3.960 0.060 0.000 0.217 8 G C 0.849 175.688 174.900 -0.102 0.000 1.128 8 G CA 1.753 46.884 45.100 0.052 0.000 0.784 8 G HN -0.124 8.192 8.290 0.043 0.000 0.542 9 S N 0.660 116.288 115.700 -0.120 0.000 2.470 9 S HA -0.091 4.236 4.470 -0.239 0.000 0.225 9 S C 1.103 175.597 174.600 -0.177 0.000 1.006 9 S CA 3.119 61.201 58.200 -0.197 0.000 0.934 9 S CB 0.033 63.095 63.200 -0.229 0.000 0.778 9 S HN -0.578 7.523 8.310 -0.073 0.165 0.517 10 H N 1.919 120.959 119.070 -0.049 0.000 2.535 10 H HA 0.076 4.617 4.556 -0.024 0.000 0.273 10 H C 1.682 176.996 175.328 -0.023 0.000 0.983 10 H CA 2.988 59.020 56.048 -0.026 0.000 1.238 10 H CB 0.555 30.310 29.762 -0.011 0.000 1.412 10 H HN -0.736 7.470 8.280 0.116 0.144 0.562 11 L N -2.441 118.833 121.223 0.083 0.000 2.145 11 L HA -0.102 4.271 4.340 0.055 0.000 0.201 11 L C 1.631 178.501 176.870 0.000 0.000 1.075 11 L CA 2.336 57.214 54.840 0.062 0.000 0.773 11 L CB 0.097 42.238 42.059 0.137 0.000 0.936 11 L HN -0.813 7.422 8.230 0.070 0.037 0.451 12 V N -4.151 115.722 119.914 -0.068 0.000 2.278 12 V HA -0.520 3.552 4.120 -0.079 0.000 0.251 12 V C 1.496 177.601 176.094 0.018 0.000 1.062 12 V CA 3.245 65.487 62.300 -0.098 0.000 1.038 12 V CB -1.026 30.672 31.823 -0.209 0.000 0.646 12 V HN -0.646 7.475 8.190 -0.115 0.000 0.447 13 E N 0.106 120.327 120.200 0.035 0.000 2.077 13 E HA -0.331 4.298 4.350 0.464 0.000 0.193 13 E C 1.550 178.153 176.600 0.005 0.000 0.989 13 E CA 2.805 59.310 56.400 0.175 0.000 0.800 13 E CB -0.380 29.356 29.700 0.060 0.000 0.746 13 E HN -0.543 7.797 8.360 -0.032 0.001 0.452 14 A N -3.268 119.512 122.820 -0.066 0.000 2.476 14 A HA 0.005 4.196 4.320 -0.215 0.000 0.263 14 A C -0.672 176.783 177.584 -0.215 0.000 1.342 14 A CA 0.711 52.657 52.037 -0.151 0.000 0.926 14 A CB -0.969 17.991 19.000 -0.068 0.000 1.019 14 A HN -0.556 7.490 8.150 -0.024 0.090 0.515 15 L N -2.331 118.724 121.223 -0.279 0.000 2.614 15 L HA 0.106 4.277 4.340 -0.282 0.000 0.185 15 L C 0.886 177.398 176.870 -0.595 0.000 1.098 15 L CA 1.055 55.672 54.840 -0.372 0.000 0.852 15 L CB 1.414 43.269 42.059 -0.340 0.000 1.213 15 L HN -0.391 7.505 8.230 -0.220 0.202 0.491 16 Y N -2.178 117.627 120.300 -0.824 0.000 2.315 16 Y HA -0.373 3.613 4.550 -0.940 0.000 0.288 16 Y C 1.311 177.037 175.900 -0.290 0.000 1.154 16 Y CA 2.569 60.226 58.100 -0.738 0.000 1.229 16 Y CB -0.918 37.238 38.460 -0.506 0.000 0.980 16 Y HN -0.592 7.435 8.280 -0.422 0.000 0.540 17 L N -1.419 119.009 121.223 -1.326 0.000 2.056 17 L HA -0.322 3.537 4.340 -0.802 0.000 0.207 17 L C 2.054 178.679 176.870 -0.409 0.000 1.078 17 L CA 2.441 56.748 54.840 -0.890 0.000 0.749 17 L CB -0.209 41.364 42.059 -0.811 0.000 0.901 17 L HN -0.550 6.764 8.230 -1.479 0.029 0.433 18 V N -1.366 118.339 119.914 -0.349 0.000 2.252 18 V HA -0.527 3.491 4.120 -0.169 0.000 0.249 18 V C 2.221 178.231 176.094 -0.141 0.000 1.056 18 V CA 3.012 65.191 62.300 -0.202 0.000 1.022 18 V CB -0.739 30.978 31.823 -0.176 0.000 0.641 18 V HN -0.779 7.080 8.190 -0.417 0.080 0.445 19 C N -1.955 117.263 119.300 -0.136 0.000 2.359 19 C HA -0.325 4.123 4.460 -0.021 0.000 0.277 19 C C 0.719 175.693 174.990 -0.026 0.000 1.192 19 C CA 2.842 61.835 59.018 -0.041 0.000 1.759 19 C CB -0.581 27.173 27.740 0.023 0.000 2.038 19 C HN -0.509 7.600 8.230 -0.201 0.000 0.448 20 G N -2.219 106.562 108.800 -0.032 0.000 2.309 20 G HA2 -0.273 3.666 3.960 -0.035 0.000 0.183 20 G HA3 -0.273 3.678 3.960 -0.014 0.000 0.183 20 G C -0.847 174.076 174.900 0.038 0.000 1.063 20 G CA -0.207 44.886 45.100 -0.012 0.000 0.768 20 G HN -0.463 7.795 8.290 -0.054 0.000 0.490 21 E N -3.610 116.639 120.200 0.083 0.000 2.386 21 E HA -0.504 3.933 4.350 0.144 0.000 0.263 21 E C -0.682 175.979 176.600 0.101 0.000 1.080 21 E CA 0.557 57.021 56.400 0.106 0.000 0.761 21 E CB -0.404 29.342 29.700 0.075 0.000 1.311 21 E HN 0.096 8.513 8.360 0.095 0.000 0.396 22 R N -1.360 119.216 120.500 0.126 0.000 2.302 22 R HA 0.231 4.626 4.340 0.093 0.000 0.187 22 R C -0.874 175.519 176.300 0.155 0.000 0.904 22 R CA 0.612 56.782 56.100 0.117 0.000 1.105 22 R CB 1.689 32.051 30.300 0.102 0.000 1.239 22 R HN 0.332 8.694 8.270 0.153 0.000 0.620 23 G N -2.076 106.867 108.800 0.237 0.000 2.348 23 G HA2 -0.192 3.938 3.960 0.283 0.000 0.606 23 G HA3 -0.192 3.873 3.960 0.175 0.000 0.606 23 G C -2.046 173.091 174.900 0.395 0.000 1.466 23 G CA -0.607 44.653 45.100 0.268 0.000 0.950 23 G HN -0.405 8.044 8.290 0.264 0.000 0.657 24 F N -0.903 119.126 119.950 0.131 0.000 2.877 24 F HA 0.293 4.900 4.527 0.134 0.000 0.319 24 F C -2.300 173.606 175.800 0.177 0.000 1.174 24 F CA -1.339 56.706 58.000 0.074 0.000 0.903 24 F CB 0.921 39.877 39.000 -0.073 0.000 1.357 24 F HN -0.268 7.988 8.300 -0.075 0.000 0.472 25 F N -1.358 118.630 119.950 0.063 0.000 2.603 25 F HA 0.334 4.693 4.527 -0.280 0.000 0.317 25 F C -2.267 173.665 175.800 0.220 0.000 1.066 25 F CA -1.565 56.407 58.000 -0.047 0.000 0.941 25 F CB 1.483 40.478 39.000 -0.008 0.000 1.291 25 F HN -0.085 7.686 8.300 -0.881 0.000 0.472 26 Y N 2.584 122.976 120.300 0.152 0.000 2.535 26 Y HA 0.274 4.901 4.550 0.127 0.000 0.341 26 Y C -1.066 174.921 175.900 0.144 0.000 1.041 26 Y CA 0.013 58.201 58.100 0.148 0.000 1.307 26 Y CB 0.587 39.143 38.460 0.160 0.000 1.095 26 Y HN 0.193 8.651 8.280 0.297 0.000 0.534 27 T N 8.408 122.924 114.554 -0.063 0.000 2.977 27 T HA 0.305 4.688 4.350 0.055 0.000 0.346 27 T C -2.350 172.264 174.700 -0.144 0.000 1.140 27 T CA -2.693 59.396 62.100 -0.018 0.000 1.040 27 T CB 0.387 69.293 68.868 0.064 0.000 1.046 27 T HN -0.051 8.146 8.240 -0.073 0.000 0.494 28 P HA 0.212 4.517 4.420 -0.192 0.000 0.279 28 P C -1.204 176.081 177.300 -0.025 0.000 1.318 28 P CA -0.486 62.548 63.100 -0.110 0.000 0.819 28 P CB 0.403 32.109 31.700 0.010 0.000 0.927 29 K N 2.706 123.088 120.400 -0.029 0.000 2.597 29 K HA 0.191 4.514 4.320 0.006 0.000 0.282 29 K C -0.804 175.792 176.600 -0.007 0.000 0.975 29 K CA -0.518 55.766 56.287 -0.005 0.000 0.867 29 K CB 2.180 34.680 32.500 0.001 0.000 1.465 29 K HN 0.305 8.524 8.250 -0.052 0.000 0.417 30 T N 0.000 114.554 114.554 -0.000 0.000 3.816 30 T HA 0.000 4.349 4.350 -0.002 0.000 0.228 30 T CA 0.000 62.099 62.100 -0.001 0.000 1.349 30 T CB 0.000 68.869 68.868 0.001 0.000 0.612 30 T HN 0.000 8.242 8.240 0.003 0.000 0.658