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 3kq6_1_B 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 0.000 175.782 175.800 -0.029 0.000 0.967 1 F CA 0.000 57.985 58.000 -0.025 0.000 1.383 1 F CB 0.000 38.983 39.000 -0.028 0.000 1.145 2 V N 4.134 123.711 119.914 -0.561 0.000 2.953 2 V HA 0.045 4.165 4.120 0.000 0.000 0.304 2 V C -0.397 175.666 176.094 -0.051 0.000 1.138 2 V CA 0.845 62.957 62.300 -0.314 0.000 1.266 2 V CB 0.325 31.880 31.823 -0.447 0.000 0.923 2 V HN 0.752 nan 8.190 nan 0.000 0.505 3 N N 4.655 123.330 118.700 -0.042 0.000 2.918 3 N HA 0.435 5.175 4.740 0.000 0.000 0.270 3 N C -0.843 174.634 175.510 -0.056 0.000 1.536 3 N CA -0.684 52.357 53.050 -0.014 0.000 0.877 3 N CB 0.947 39.429 38.487 -0.009 0.000 1.190 3 N HN 0.605 nan 8.380 nan 0.000 0.492 4 Q N -0.212 119.550 119.800 -0.063 0.000 2.553 4 Q HA 0.316 4.656 4.340 0.000 0.000 0.293 4 Q C -0.682 175.263 176.000 -0.092 0.000 1.038 4 Q CA -0.624 55.134 55.803 -0.075 0.000 0.777 4 Q CB 1.072 29.791 28.738 -0.032 0.000 1.487 4 Q HN 0.467 nan 8.270 nan 0.000 0.426 5 H N 0.986 120.061 119.070 0.009 0.000 2.886 5 H HA 0.219 4.775 4.556 0.000 0.000 0.329 5 H C -0.289 175.056 175.328 0.028 0.000 1.044 5 H CA 0.458 56.519 56.048 0.023 0.000 1.456 5 H CB 0.537 30.311 29.762 0.020 0.000 1.464 5 H HN 0.229 nan 8.280 nan 0.000 0.573 6 L N 4.445 125.752 121.223 0.139 0.000 2.294 6 L HA 0.286 4.626 4.340 0.000 0.000 0.283 6 L C -0.324 176.634 176.870 0.148 0.000 1.015 6 L CA -0.366 54.550 54.840 0.127 0.000 0.831 6 L CB 1.005 43.129 42.059 0.109 0.000 1.217 6 L HN 0.550 nan 8.230 nan 0.000 0.420 7 C N 1.735 121.138 119.300 0.171 0.000 2.848 7 C HA 0.884 5.345 4.460 0.000 0.000 0.317 7 C C 1.161 176.222 174.990 0.118 0.000 1.260 7 C CA -0.011 59.096 59.018 0.148 0.000 1.656 7 C CB 1.193 29.011 27.740 0.130 0.000 2.174 7 C HN 1.075 nan 8.230 nan 0.000 0.479 8 G N 2.124 110.967 108.800 0.072 0.000 2.614 8 G HA2 -0.318 3.643 3.960 0.000 0.000 0.303 8 G HA3 -0.318 3.643 3.960 0.000 0.000 0.303 8 G C 1.174 175.995 174.900 -0.130 0.000 1.270 8 G CA 1.093 46.184 45.100 -0.015 0.000 0.988 8 G HN 1.692 nan 8.290 nan 0.000 0.551 9 S N -0.633 114.917 115.700 -0.250 0.000 2.469 9 S HA -0.120 4.351 4.470 0.000 0.000 0.238 9 S C 1.727 176.160 174.600 -0.278 0.000 0.998 9 S CA 1.949 59.968 58.200 -0.301 0.000 0.957 9 S CB -0.409 62.604 63.200 -0.313 0.000 0.764 9 S HN 0.718 nan 8.310 nan 0.000 0.514 10 H N 0.649 119.681 119.070 -0.063 0.000 2.428 10 H HA 0.152 4.708 4.556 0.001 0.000 0.296 10 H C 2.059 177.358 175.328 -0.049 0.000 1.062 10 H CA 1.252 57.273 56.048 -0.045 0.000 1.350 10 H CB -0.395 29.356 29.762 -0.018 0.000 1.403 10 H HN 0.409 nan 8.280 nan 0.000 0.533 11 L N 0.682 121.931 121.223 0.044 0.000 2.156 11 L HA -0.048 4.292 4.340 0.000 0.000 0.208 11 L C 2.123 178.909 176.870 -0.140 0.000 1.095 11 L CA 0.904 55.747 54.840 0.005 0.000 0.770 11 L CB -0.443 41.656 42.059 0.067 0.000 0.914 11 L HN -0.077 nan 8.230 nan 0.000 0.439 12 V N -0.407 119.354 119.914 -0.255 0.000 2.453 12 V HA -0.158 3.962 4.120 0.000 0.000 0.247 12 V C 2.568 178.498 176.094 -0.274 0.000 1.048 12 V CA 1.516 63.586 62.300 -0.384 0.000 1.049 12 V CB -0.485 31.094 31.823 -0.407 0.000 0.672 12 V HN 0.474 nan 8.190 nan 0.000 0.457 13 E N 1.011 121.132 120.200 -0.131 0.000 2.152 13 E HA -0.098 4.252 4.350 0.000 0.000 0.192 13 E C 2.080 178.698 176.600 0.031 0.000 0.983 13 E CA 1.417 57.802 56.400 -0.025 0.000 0.818 13 E CB -0.354 29.350 29.700 0.007 0.000 0.758 13 E HN 0.495 nan 8.360 nan 0.000 0.467 14 A N 0.456 123.279 122.820 0.006 0.000 1.898 14 A HA -0.081 4.239 4.320 0.000 0.000 0.216 14 A C 2.281 179.835 177.584 -0.051 0.000 1.181 14 A CA 1.238 53.325 52.037 0.082 0.000 0.620 14 A CB -0.660 18.431 19.000 0.151 0.000 0.819 14 A HN 0.334 nan 8.150 nan 0.000 0.442 15 L N -2.134 118.930 121.223 -0.264 0.000 2.046 15 L HA -0.193 4.147 4.340 0.000 0.000 0.208 15 L C 2.586 179.202 176.870 -0.423 0.000 1.077 15 L CA 1.759 56.300 54.840 -0.498 0.000 0.747 15 L CB -0.668 40.778 42.059 -1.021 0.000 0.896 15 L HN 0.576 nan 8.230 nan 0.000 0.432 16 Y N 0.591 120.600 120.300 -0.486 0.000 2.128 16 Y HA -0.327 4.223 4.550 0.000 0.000 0.284 16 Y C 2.368 178.277 175.900 0.017 0.000 1.154 16 Y CA 1.872 59.940 58.100 -0.053 0.000 1.149 16 Y CB -0.232 38.248 38.460 0.033 0.000 0.976 16 Y HN 0.048 nan 8.280 nan 0.000 0.505 17 L N -0.631 120.624 121.223 0.054 0.000 1.973 17 L HA -0.137 4.203 4.340 0.000 0.000 0.208 17 L C 2.367 179.215 176.870 -0.037 0.000 1.073 17 L CA 1.871 56.719 54.840 0.014 0.000 0.746 17 L CB -1.267 40.868 42.059 0.127 0.000 0.891 17 L HN 0.116 nan 8.230 nan 0.000 0.433 18 V N -0.725 119.168 119.914 -0.036 0.000 2.324 18 V HA -0.377 3.743 4.120 0.000 0.000 0.250 18 V C 2.559 178.596 176.094 -0.095 0.000 1.060 18 V CA 2.055 64.293 62.300 -0.105 0.000 1.042 18 V CB -0.790 30.900 31.823 -0.221 0.000 0.650 18 V HN 0.698 nan 8.190 nan 0.000 0.450 19 C N -0.729 118.527 119.300 -0.073 0.000 2.495 19 C HA 0.396 4.856 4.460 0.000 0.000 0.275 19 C C 2.010 176.983 174.990 -0.028 0.000 1.392 19 C CA -0.074 58.934 59.018 -0.018 0.000 1.766 19 C CB -1.343 26.450 27.740 0.089 0.000 1.933 19 C HN 0.826 nan 8.230 nan 0.000 0.519 20 G N 1.398 110.143 108.800 -0.092 0.000 2.614 20 G HA2 -0.358 3.602 3.960 0.000 0.000 0.303 20 G HA3 -0.358 3.602 3.960 0.000 0.000 0.303 20 G C 0.659 175.503 174.900 -0.093 0.000 1.270 20 G CA 0.815 45.837 45.100 -0.131 0.000 0.988 20 G HN 0.526 nan 8.290 nan 0.000 0.551 21 E N 0.682 120.846 120.200 -0.061 0.000 2.333 21 E HA -0.105 4.245 4.350 0.000 0.000 0.198 21 E C 2.660 179.256 176.600 -0.008 0.000 1.007 21 E CA 0.936 57.316 56.400 -0.033 0.000 0.845 21 E CB -0.098 29.588 29.700 -0.022 0.000 0.766 21 E HN 0.503 nan 8.360 nan 0.000 0.507 22 R N 0.454 120.956 120.500 0.004 0.000 2.148 22 R HA -0.012 4.328 4.340 0.000 0.000 0.227 22 R C 1.152 177.482 176.300 0.051 0.000 1.103 22 R CA 0.599 56.717 56.100 0.029 0.000 0.983 22 R CB -0.267 30.055 30.300 0.037 0.000 0.874 22 R HN 0.173 nan 8.270 nan 0.000 0.451 23 G N 0.536 109.375 108.800 0.064 0.000 2.829 23 G HA2 -0.213 3.747 3.960 0.000 0.000 0.628 23 G HA3 -0.213 3.747 3.960 0.000 0.000 0.628 23 G C -0.413 174.590 174.900 0.172 0.000 1.412 23 G CA -0.187 44.949 45.100 0.059 0.000 0.864 23 G HN 0.337 nan 8.290 nan 0.000 0.544 24 F N -2.286 117.711 119.950 0.079 0.000 2.745 24 F HA 0.860 5.387 4.527 0.001 0.000 0.316 24 F C -0.717 175.178 175.800 0.157 0.000 1.155 24 F CA -1.989 56.040 58.000 0.048 0.000 0.937 24 F CB 1.118 40.089 39.000 -0.047 0.000 1.361 24 F HN 1.195 nan 8.300 nan 0.000 0.472 25 F N 0.762 120.922 119.950 0.350 0.000 2.518 25 F HA 0.660 5.187 4.527 0.000 0.000 0.323 25 F C -1.964 174.082 175.800 0.411 0.000 1.129 25 F CA -1.526 56.617 58.000 0.237 0.000 0.920 25 F CB 1.292 40.356 39.000 0.108 0.000 1.160 25 F HN 0.679 nan 8.300 nan 0.000 0.440 26 Y N 3.793 124.309 120.300 0.360 0.000 2.464 26 Y HA 0.555 5.105 4.550 -0.000 0.000 0.326 26 Y C -0.569 175.460 175.900 0.216 0.000 0.969 26 Y CA -0.869 57.384 58.100 0.255 0.000 1.270 26 Y CB 1.370 40.007 38.460 0.295 0.000 1.103 26 Y HN 0.822 nan 8.280 nan 0.000 0.491 27 T N 5.658 120.116 114.554 -0.160 0.000 3.141 27 T HA 0.309 4.660 4.350 0.000 0.000 0.377 27 T C -2.215 172.326 174.700 -0.265 0.000 1.258 27 T CA -1.610 60.402 62.100 -0.147 0.000 1.263 27 T CB 1.254 70.158 68.868 0.059 0.000 1.066 27 T HN 0.436 nan 8.240 nan 0.000 0.546 28 P HA 0.003 nan 4.420 nan 0.000 0.213 28 P C 1.028 178.259 177.300 -0.114 0.000 1.170 28 P CA 0.924 63.844 63.100 -0.299 0.000 0.889 28 P CB 0.374 31.896 31.700 -0.297 0.000 0.782 29 K N 0.691 121.044 120.400 -0.078 0.000 2.522 29 K HA 0.052 4.372 4.320 0.000 0.000 0.194 29 K C 0.131 176.715 176.600 -0.027 0.000 1.026 29 K CA 0.258 56.525 56.287 -0.035 0.000 1.119 29 K CB -0.618 31.871 32.500 -0.018 0.000 0.856 29 K HN 0.299 nan 8.250 nan 0.000 0.513 30 T N 0.000 114.533 114.554 -0.035 0.000 3.816 30 T HA 0.000 4.350 4.350 0.000 0.000 0.228 30 T CA 0.000 62.090 62.100 -0.016 0.000 1.349 30 T CB 0.000 68.866 68.868 -0.003 0.000 0.612 30 T HN 0.000 nan 8.240 nan 0.000 0.658