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 3i3z_1_B DATA FIRST_RESID 1 DATA SEQUENCE FVNQHLCGSH LVEALYLVCG ERGFFYTPKA 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 0.000 175.780 175.800 -0.033 0.000 0.967 1 F CA 0.000 57.981 58.000 -0.032 0.000 1.383 1 F CB 0.000 38.976 39.000 -0.040 0.000 1.145 2 V N -0.271 119.426 119.914 -0.361 0.000 2.951 2 V HA 0.228 4.358 4.120 0.017 0.000 0.255 2 V C 0.494 176.532 176.094 -0.093 0.000 1.088 2 V CA 1.645 63.834 62.300 -0.185 0.000 1.109 2 V CB -0.942 30.685 31.823 -0.326 0.000 0.724 2 V HN 0.364 nan 8.190 nan 0.000 0.471 3 N N 2.417 121.055 118.700 -0.104 0.000 3.250 3 N HA 0.374 5.124 4.740 0.017 0.000 0.307 3 N C -0.127 175.350 175.510 -0.056 0.000 1.355 3 N CA -0.236 52.764 53.050 -0.083 0.000 1.192 3 N CB 0.131 38.565 38.487 -0.088 0.000 1.478 3 N HN 0.894 nan 8.380 nan 0.000 0.543 4 Q N -1.493 118.280 119.800 -0.044 0.000 2.737 4 Q HA 0.310 4.660 4.340 0.017 0.000 0.307 4 Q C -1.196 174.769 176.000 -0.059 0.000 0.905 4 Q CA -0.963 54.823 55.803 -0.028 0.000 0.753 4 Q CB 1.104 29.879 28.738 0.062 0.000 1.463 4 Q HN 0.206 nan 8.270 nan 0.000 0.455 5 H N 0.721 119.816 119.070 0.043 0.000 2.975 5 H HA 0.287 4.848 4.556 0.008 0.000 0.303 5 H C -0.696 174.673 175.328 0.068 0.000 1.023 5 H CA 0.463 56.536 56.048 0.043 0.000 1.473 5 H CB 0.369 30.151 29.762 0.033 0.000 1.498 5 H HN 0.300 nan 8.280 nan 0.000 0.549 6 L N 4.707 126.023 121.223 0.154 0.000 2.372 6 L HA 0.307 4.657 4.340 0.017 0.000 0.273 6 L C -0.558 176.369 176.870 0.096 0.000 0.989 6 L CA -0.419 54.504 54.840 0.137 0.000 0.841 6 L CB 1.298 43.421 42.059 0.106 0.000 1.225 6 L HN 0.558 nan 8.230 nan 0.000 0.414 7 C N 1.885 121.210 119.300 0.043 0.000 2.634 7 C HA 0.895 5.365 4.460 0.017 0.000 0.313 7 C C 1.197 176.150 174.990 -0.062 0.000 1.198 7 C CA 0.041 59.059 59.018 -0.001 0.000 1.605 7 C CB 1.047 28.764 27.740 -0.037 0.000 2.196 7 C HN 1.101 nan 8.230 nan 0.000 0.486 8 G N 2.633 111.429 108.800 -0.005 0.000 2.611 8 G HA2 -0.336 3.634 3.960 0.017 0.000 0.301 8 G HA3 -0.336 3.634 3.960 0.017 0.000 0.301 8 G C 1.315 176.163 174.900 -0.087 0.000 1.233 8 G CA 1.251 46.331 45.100 -0.033 0.000 0.993 8 G HN 1.638 nan 8.290 nan 0.000 0.553 9 S N -0.543 115.134 115.700 -0.038 0.000 2.419 9 S HA -0.137 4.343 4.470 0.017 0.000 0.233 9 S C 1.749 176.397 174.600 0.081 0.000 1.016 9 S CA 2.103 60.306 58.200 0.005 0.000 0.974 9 S CB -0.707 62.529 63.200 0.060 0.000 0.786 9 S HN 0.806 nan 8.310 nan 0.000 0.492 10 H N 0.189 119.211 119.070 -0.080 0.000 2.389 10 H HA 0.043 4.607 4.556 0.013 0.000 0.299 10 H C 2.200 177.478 175.328 -0.084 0.000 1.081 10 H CA 1.189 57.198 56.048 -0.066 0.000 1.345 10 H CB -0.123 29.626 29.762 -0.021 0.000 1.393 10 H HN 0.326 nan 8.280 nan 0.000 0.520 11 L N 0.703 121.946 121.223 0.033 0.000 2.044 11 L HA -0.091 4.258 4.340 0.017 0.000 0.205 11 L C 2.405 179.152 176.870 -0.205 0.000 1.075 11 L CA 1.102 55.909 54.840 -0.054 0.000 0.747 11 L CB -0.630 41.416 42.059 -0.022 0.000 0.903 11 L HN 0.080 nan 8.230 nan 0.000 0.435 12 V N -0.241 119.482 119.914 -0.319 0.000 2.515 12 V HA -0.267 3.863 4.120 0.017 0.000 0.250 12 V C 2.546 178.493 176.094 -0.246 0.000 1.058 12 V CA 2.050 64.121 62.300 -0.382 0.000 1.064 12 V CB -0.316 31.295 31.823 -0.353 0.000 0.675 12 V HN 0.753 nan 8.190 nan 0.000 0.461 13 E N 0.044 120.158 120.200 -0.143 0.000 2.077 13 E HA -0.192 4.168 4.350 0.017 0.000 0.193 13 E C 2.127 178.667 176.600 -0.100 0.000 0.989 13 E CA 1.479 57.824 56.400 -0.092 0.000 0.800 13 E CB -0.367 29.256 29.700 -0.129 0.000 0.746 13 E HN 0.668 nan 8.360 nan 0.000 0.452 14 A N 1.089 123.842 122.820 -0.111 0.000 1.898 14 A HA -0.122 4.207 4.320 0.017 0.000 0.216 14 A C 2.226 179.771 177.584 -0.066 0.000 1.181 14 A CA 1.137 53.180 52.037 0.011 0.000 0.620 14 A CB -0.655 18.420 19.000 0.126 0.000 0.819 14 A HN 0.330 nan 8.150 nan 0.000 0.442 15 L N -1.961 119.077 121.223 -0.309 0.000 2.046 15 L HA -0.210 4.140 4.340 0.017 0.000 0.208 15 L C 2.600 179.149 176.870 -0.534 0.000 1.077 15 L CA 1.865 56.346 54.840 -0.598 0.000 0.747 15 L CB -0.649 40.656 42.059 -1.258 0.000 0.896 15 L HN 0.624 nan 8.230 nan 0.000 0.432 16 Y N 0.617 120.601 120.300 -0.527 0.000 2.145 16 Y HA -0.257 4.301 4.550 0.014 0.000 0.286 16 Y C 2.275 178.178 175.900 0.004 0.000 1.145 16 Y CA 1.593 59.671 58.100 -0.035 0.000 1.148 16 Y CB -0.282 38.212 38.460 0.057 0.000 0.981 16 Y HN -0.009 nan 8.280 nan 0.000 0.507 17 L N -1.184 119.934 121.223 -0.175 0.000 2.056 17 L HA -0.188 4.162 4.340 0.017 0.000 0.207 17 L C 2.381 179.212 176.870 -0.065 0.000 1.078 17 L CA 1.037 55.761 54.840 -0.193 0.000 0.749 17 L CB -0.679 41.333 42.059 -0.080 0.000 0.901 17 L HN 0.128 nan 8.230 nan 0.000 0.433 18 V N -1.111 118.810 119.914 0.011 0.000 2.358 18 V HA -0.275 3.855 4.120 0.017 0.000 0.246 18 V C 2.339 178.415 176.094 -0.031 0.000 1.047 18 V CA 1.717 64.021 62.300 0.006 0.000 1.035 18 V CB -0.241 31.579 31.823 -0.006 0.000 0.658 18 V HN 0.557 nan 8.190 nan 0.000 0.452 19 C N -0.515 118.765 119.300 -0.033 0.000 2.495 19 C HA 0.429 4.899 4.460 0.017 0.000 0.275 19 C C 1.973 176.969 174.990 0.010 0.000 1.392 19 C CA -0.041 58.994 59.018 0.029 0.000 1.766 19 C CB -1.239 26.589 27.740 0.148 0.000 1.933 19 C HN 0.808 nan 8.230 nan 0.000 0.519 20 G N 2.125 110.875 108.800 -0.083 0.000 2.634 20 G HA2 -0.398 3.572 3.960 0.017 0.000 0.309 20 G HA3 -0.398 3.572 3.960 0.017 0.000 0.309 20 G C 0.857 175.738 174.900 -0.032 0.000 1.265 20 G CA 0.825 45.853 45.100 -0.120 0.000 0.998 20 G HN 0.649 nan 8.290 nan 0.000 0.551 21 E N 0.582 120.776 120.200 -0.010 0.000 2.409 21 E HA 0.028 4.387 4.350 0.017 0.000 0.198 21 E C 2.257 178.882 176.600 0.041 0.000 1.024 21 E CA 0.997 57.409 56.400 0.021 0.000 0.861 21 E CB -0.093 29.616 29.700 0.015 0.000 0.788 21 E HN 0.575 nan 8.360 nan 0.000 0.521 22 R N 0.769 121.300 120.500 0.051 0.000 2.240 22 R HA 0.093 4.443 4.340 0.017 0.000 0.203 22 R C 1.040 177.397 176.300 0.096 0.000 1.011 22 R CA 0.513 56.655 56.100 0.069 0.000 1.007 22 R CB -0.056 30.287 30.300 0.072 0.000 0.911 22 R HN 0.300 nan 8.270 nan 0.000 0.468 23 G N 0.896 109.773 108.800 0.127 0.000 2.752 23 G HA2 -0.290 3.680 3.960 0.017 0.000 0.234 23 G HA3 -0.290 3.680 3.960 0.017 0.000 0.234 23 G C -0.278 174.764 174.900 0.236 0.000 1.367 23 G CA 0.056 45.235 45.100 0.131 0.000 0.879 23 G HN 0.358 nan 8.290 nan 0.000 0.563 24 F N -3.027 116.989 119.950 0.109 0.000 2.817 24 F HA 0.768 5.307 4.527 0.020 0.000 0.317 24 F C -0.712 175.195 175.800 0.179 0.000 1.168 24 F CA -1.868 56.166 58.000 0.056 0.000 0.911 24 F CB 0.758 39.735 39.000 -0.038 0.000 1.337 24 F HN 1.081 nan 8.300 nan 0.000 0.464 25 F N 0.709 120.850 119.950 0.319 0.000 2.495 25 F HA 0.654 5.192 4.527 0.019 0.000 0.327 25 F C -1.501 174.564 175.800 0.442 0.000 1.103 25 F CA -1.866 56.278 58.000 0.240 0.000 0.949 25 F CB 1.132 40.203 39.000 0.118 0.000 1.142 25 F HN 0.703 nan 8.300 nan 0.000 0.457 26 Y N 2.988 123.511 120.300 0.372 0.000 2.402 26 Y HA 0.518 5.079 4.550 0.017 0.000 0.332 26 Y C -0.384 175.643 175.900 0.212 0.000 0.960 26 Y CA -0.638 57.626 58.100 0.274 0.000 1.228 26 Y CB 1.421 40.076 38.460 0.324 0.000 1.120 26 Y HN 0.858 nan 8.280 nan 0.000 0.491 27 T N 4.657 119.093 114.554 -0.197 0.000 3.327 27 T HA 0.275 4.635 4.350 0.017 0.000 0.373 27 T C -2.295 172.236 174.700 -0.281 0.000 1.589 27 T CA -1.734 60.268 62.100 -0.164 0.000 1.497 27 T CB 0.849 69.765 68.868 0.080 0.000 1.032 27 T HN 0.518 nan 8.240 nan 0.000 0.640 28 P HA 0.099 nan 4.420 nan 0.000 0.229 28 P C 1.029 178.247 177.300 -0.137 0.000 1.160 28 P CA 0.534 63.434 63.100 -0.335 0.000 0.777 28 P CB 0.394 31.866 31.700 -0.380 0.000 0.814 29 K N -0.502 119.831 120.400 -0.112 0.000 2.356 29 K HA 0.279 4.609 4.320 0.017 0.000 0.195 29 K C 1.001 177.582 176.600 -0.032 0.000 1.037 29 K CA 0.080 56.335 56.287 -0.053 0.000 1.014 29 K CB -0.047 32.428 32.500 -0.042 0.000 0.815 29 K HN 0.039 nan 8.250 nan 0.000 0.507 30 A N 0.000 122.801 122.820 -0.031 0.000 2.254 30 A HA 0.000 4.330 4.320 0.017 0.000 0.244 30 A CA 0.000 52.035 52.037 -0.004 0.000 0.836 30 A CB 0.000 19.007 19.000 0.012 0.000 0.831 30 A HN 0.000 nan 8.150 nan 0.000 0.486