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 3ir0_1_L 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 nan 4.527 nan 0.000 0.279 1 F C 0.000 175.798 175.800 -0.003 0.000 0.967 1 F CA 0.000 57.997 58.000 -0.004 0.000 1.383 1 F CB 0.000 38.996 39.000 -0.006 0.000 1.145 2 V N 0.425 120.339 119.914 -0.000 0.000 2.479 2 V HA 0.329 4.449 4.120 -0.000 0.000 0.281 2 V C 0.389 176.487 176.094 0.007 0.000 1.031 2 V CA -0.781 61.521 62.300 0.004 0.000 1.038 2 V CB 0.408 32.236 31.823 0.008 0.000 0.981 2 V HN 0.711 nan 8.190 nan 0.000 0.478 3 N N 3.832 122.537 118.700 0.008 0.000 2.290 3 N HA 0.259 4.999 4.740 -0.000 0.000 0.269 3 N C -0.091 175.440 175.510 0.035 0.000 1.295 3 N CA -0.373 52.684 53.050 0.011 0.000 0.932 3 N CB 0.496 38.987 38.487 0.007 0.000 1.128 3 N HN 0.895 nan 8.380 nan 0.000 0.532 4 Q N -0.192 119.637 119.800 0.049 0.000 2.495 4 Q HA 0.313 4.653 4.340 -0.000 0.000 0.283 4 Q C -0.515 175.580 176.000 0.159 0.000 1.097 4 Q CA -0.667 55.203 55.803 0.111 0.000 0.836 4 Q CB 0.651 29.413 28.738 0.041 0.000 1.426 4 Q HN 0.510 nan 8.270 nan 0.000 0.459 5 H N 0.410 119.473 119.070 -0.012 0.000 3.115 5 H HA 0.089 4.645 4.556 -0.000 0.000 0.324 5 H C -0.402 174.921 175.328 -0.009 0.000 1.007 5 H CA 0.358 56.403 56.048 -0.004 0.000 1.385 5 H CB 0.207 29.969 29.762 0.001 0.000 1.351 5 H HN 0.238 nan 8.280 nan 0.000 0.592 6 L N 3.897 125.188 121.223 0.115 0.000 2.381 6 L HA 0.345 4.685 4.340 -0.000 0.000 0.274 6 L C -0.622 176.308 176.870 0.099 0.000 0.988 6 L CA -0.490 54.403 54.840 0.089 0.000 0.824 6 L CB 1.704 43.791 42.059 0.046 0.000 1.263 6 L HN 0.648 nan 8.230 nan 0.000 0.410 7 C N 1.356 120.728 119.300 0.120 0.000 2.848 7 C HA 0.918 5.378 4.460 -0.000 0.000 0.317 7 C C 1.150 176.193 174.990 0.088 0.000 1.260 7 C CA 0.058 59.146 59.018 0.116 0.000 1.656 7 C CB 1.091 28.908 27.740 0.128 0.000 2.174 7 C HN 1.105 nan 8.230 nan 0.000 0.479 8 G N 2.211 111.052 108.800 0.068 0.000 2.591 8 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.298 8 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.298 8 G C 1.096 175.914 174.900 -0.136 0.000 1.195 8 G CA 1.028 46.126 45.100 -0.004 0.000 0.989 8 G HN 1.451 nan 8.290 nan 0.000 0.551 9 S N -0.753 114.844 115.700 -0.173 0.000 2.436 9 S HA 0.004 4.474 4.470 -0.000 0.000 0.228 9 S C 1.757 176.212 174.600 -0.243 0.000 1.014 9 S CA 1.600 59.657 58.200 -0.239 0.000 0.950 9 S CB -0.333 62.710 63.200 -0.262 0.000 0.784 9 S HN 0.687 nan 8.310 nan 0.000 0.504 10 H N 1.403 120.433 119.070 -0.067 0.000 2.321 10 H HA 0.040 4.596 4.556 -0.000 0.000 0.300 10 H C 2.212 177.490 175.328 -0.084 0.000 1.087 10 H CA 1.505 57.518 56.048 -0.058 0.000 1.319 10 H CB -0.673 29.069 29.762 -0.034 0.000 1.379 10 H HN 0.323 nan 8.280 nan 0.000 0.501 11 L N 1.414 122.648 121.223 0.018 0.000 2.042 11 L HA -0.148 4.192 4.340 -0.000 0.000 0.210 11 L C 2.523 179.275 176.870 -0.195 0.000 1.076 11 L CA 1.515 56.314 54.840 -0.068 0.000 0.749 11 L CB -0.788 41.246 42.059 -0.041 0.000 0.893 11 L HN 0.183 nan 8.230 nan 0.000 0.432 12 V N -4.096 115.641 119.914 -0.294 0.000 2.719 12 V HA -0.060 4.060 4.120 -0.000 0.000 0.252 12 V C 2.272 178.243 176.094 -0.206 0.000 1.065 12 V CA 1.127 63.216 62.300 -0.350 0.000 1.086 12 V CB -0.928 30.697 31.823 -0.330 0.000 0.700 12 V HN 0.425 nan 8.190 nan 0.000 0.467 13 E N 1.458 121.595 120.200 -0.104 0.000 2.130 13 E HA -0.236 4.114 4.350 -0.000 0.000 0.196 13 E C 2.367 178.963 176.600 -0.006 0.000 0.998 13 E CA 1.804 58.196 56.400 -0.013 0.000 0.806 13 E CB -0.304 29.398 29.700 0.004 0.000 0.738 13 E HN 0.725 nan 8.360 nan 0.000 0.459 14 A N 0.993 123.770 122.820 -0.072 0.000 1.930 14 A HA -0.124 4.196 4.320 -0.000 0.000 0.217 14 A C 2.273 179.743 177.584 -0.190 0.000 1.175 14 A CA 0.860 52.840 52.037 -0.094 0.000 0.627 14 A CB -0.564 18.387 19.000 -0.081 0.000 0.815 14 A HN 0.139 nan 8.150 nan 0.000 0.443 15 L N -1.868 119.135 121.223 -0.365 0.000 2.017 15 L HA -0.191 4.149 4.340 -0.000 0.000 0.208 15 L C 2.583 179.138 176.870 -0.525 0.000 1.073 15 L CA 1.863 56.322 54.840 -0.635 0.000 0.745 15 L CB -0.610 40.627 42.059 -1.371 0.000 0.894 15 L HN 0.643 nan 8.230 nan 0.000 0.432 16 Y N 0.315 120.349 120.300 -0.444 0.000 2.081 16 Y HA -0.321 4.229 4.550 -0.000 0.000 0.280 16 Y C 2.337 178.225 175.900 -0.020 0.000 1.163 16 Y CA 1.796 59.890 58.100 -0.010 0.000 1.135 16 Y CB -0.421 38.107 38.460 0.112 0.000 0.970 16 Y HN 0.025 nan 8.280 nan 0.000 0.498 17 L N -0.822 120.272 121.223 -0.214 0.000 2.046 17 L HA -0.187 4.153 4.340 -0.000 0.000 0.208 17 L C 2.306 179.035 176.870 -0.236 0.000 1.077 17 L CA 1.264 55.948 54.840 -0.260 0.000 0.747 17 L CB -0.394 41.642 42.059 -0.037 0.000 0.896 17 L HN 0.214 nan 8.230 nan 0.000 0.432 18 V N -1.429 118.373 119.914 -0.186 0.000 2.515 18 V HA -0.305 3.815 4.120 -0.000 0.000 0.250 18 V C 2.100 178.108 176.094 -0.144 0.000 1.058 18 V CA 1.765 63.973 62.300 -0.152 0.000 1.064 18 V CB -0.234 31.500 31.823 -0.148 0.000 0.675 18 V HN 0.609 nan 8.190 nan 0.000 0.461 19 C N -1.683 117.522 119.300 -0.158 0.000 2.800 19 C HA 0.540 5.000 4.460 -0.000 0.000 0.379 19 C C 2.145 177.089 174.990 -0.076 0.000 1.304 19 C CA -0.212 58.768 59.018 -0.063 0.000 1.960 19 C CB -0.429 27.345 27.740 0.056 0.000 2.599 19 C HN 0.692 nan 8.230 nan 0.000 0.578 20 G N 2.788 111.460 108.800 -0.212 0.000 2.698 20 G HA2 -0.430 3.530 3.960 -0.000 0.000 0.346 20 G HA3 -0.430 3.530 3.960 -0.000 0.000 0.346 20 G C 1.020 175.905 174.900 -0.026 0.000 1.287 20 G CA 1.295 46.248 45.100 -0.245 0.000 0.990 20 G HN 0.653 nan 8.290 nan 0.000 0.545 21 E N 0.911 121.101 120.200 -0.017 0.000 2.209 21 E HA -0.181 4.168 4.350 -0.000 0.000 0.196 21 E C 2.414 179.035 176.600 0.036 0.000 0.993 21 E CA 1.463 57.876 56.400 0.022 0.000 0.819 21 E CB -0.238 29.469 29.700 0.011 0.000 0.745 21 E HN 0.701 nan 8.360 nan 0.000 0.477 22 R N 1.066 121.588 120.500 0.036 0.000 2.090 22 R HA 0.105 4.445 4.340 -0.000 0.000 0.228 22 R C 1.293 177.639 176.300 0.077 0.000 1.110 22 R CA 0.683 56.814 56.100 0.051 0.000 0.973 22 R CB -0.265 30.065 30.300 0.049 0.000 0.869 22 R HN 0.296 nan 8.270 nan 0.000 0.440 23 G N 0.661 109.525 108.800 0.108 0.000 2.660 23 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.247 23 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.247 23 G C -0.565 174.470 174.900 0.225 0.000 1.328 23 G CA -0.293 44.879 45.100 0.121 0.000 0.884 23 G HN 0.363 nan 8.290 nan 0.000 0.531 24 F N -2.361 117.635 119.950 0.077 0.000 2.807 24 F HA 0.775 5.302 4.527 -0.000 0.000 0.316 24 F C -1.020 174.864 175.800 0.141 0.000 1.162 24 F CA -1.793 56.224 58.000 0.028 0.000 0.910 24 F CB 0.739 39.694 39.000 -0.075 0.000 1.314 24 F HN 1.340 nan 8.300 nan 0.000 0.454 25 F N 1.146 121.315 119.950 0.366 0.000 2.529 25 F HA 0.703 5.230 4.527 -0.000 0.000 0.320 25 F C -1.861 174.225 175.800 0.476 0.000 1.118 25 F CA -1.542 56.611 58.000 0.255 0.000 0.915 25 F CB 1.353 40.431 39.000 0.130 0.000 1.161 25 F HN 0.698 nan 8.300 nan 0.000 0.445 26 Y N 3.397 123.930 120.300 0.389 0.000 2.402 26 Y HA 0.541 5.091 4.550 -0.000 0.000 0.332 26 Y C -0.401 175.649 175.900 0.252 0.000 0.960 26 Y CA -1.293 56.979 58.100 0.286 0.000 1.228 26 Y CB 1.410 40.047 38.460 0.295 0.000 1.120 26 Y HN 0.809 nan 8.280 nan 0.000 0.491 27 T N 5.632 120.166 114.554 -0.033 0.000 3.401 27 T HA 0.268 4.617 4.350 -0.000 0.000 0.341 27 T C -2.095 172.472 174.700 -0.222 0.000 1.674 27 T CA -1.567 60.475 62.100 -0.096 0.000 1.600 27 T CB 0.863 69.788 68.868 0.096 0.000 0.974 27 T HN 0.449 nan 8.240 nan 0.000 0.672 28 P HA -0.147 nan 4.420 nan 0.000 0.218 28 P C 1.273 178.495 177.300 -0.130 0.000 1.149 28 P CA 1.120 64.026 63.100 -0.324 0.000 0.817 28 P CB 0.163 31.625 31.700 -0.397 0.000 0.785 29 K N -0.172 120.167 120.400 -0.102 0.000 2.293 29 K HA -0.075 4.245 4.320 -0.000 0.000 0.204 29 K C 1.037 177.618 176.600 -0.032 0.000 1.045 29 K CA 0.862 57.119 56.287 -0.050 0.000 0.933 29 K CB -2.469 30.008 32.500 -0.038 0.000 0.736 29 K HN 0.132 nan 8.250 nan 0.000 0.463 30 T N 0.000 114.535 114.554 -0.031 0.000 3.816 30 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 30 T CA 0.000 62.094 62.100 -0.011 0.000 1.349 30 T CB 0.000 68.871 68.868 0.006 0.000 0.612 30 T HN 0.000 nan 8.240 nan 0.000 0.658