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 1t1p_1_B DATA FIRST_RESID 1 DATA SEQUENCE FVNQHLCGSD LTEALYLVCG ERGFFYTKPT 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 4.525 4.527 -0.004 0.000 0.279 1 F C 0.000 175.791 175.800 -0.015 0.000 0.967 1 F CA 0.000 57.995 58.000 -0.008 0.000 1.383 1 F CB 0.000 38.995 39.000 -0.009 0.000 1.145 2 V N 1.856 121.832 119.914 0.102 0.000 2.607 2 V HA 0.093 4.222 4.120 0.015 0.000 0.289 2 V C -0.397 175.718 176.094 0.036 0.000 1.053 2 V CA -0.203 62.121 62.300 0.041 0.000 0.996 2 V CB 0.740 32.576 31.823 0.022 0.000 0.995 2 V HN 0.042 8.299 8.190 0.113 0.000 0.476 3 N N 0.808 119.504 118.700 -0.006 0.000 2.536 3 N HA -0.404 4.275 4.740 -0.102 0.000 0.299 3 N C -1.483 173.942 175.510 -0.141 0.000 1.309 3 N CA 1.157 54.161 53.050 -0.077 0.000 0.696 3 N CB -0.065 38.395 38.487 -0.045 0.000 0.965 3 N HN 0.298 8.674 8.380 -0.007 0.000 0.530 4 Q N 0.615 120.303 119.800 -0.185 0.000 2.375 4 Q HA 0.133 4.396 4.340 -0.128 0.000 0.271 4 Q C -0.583 175.221 176.000 -0.326 0.000 1.074 4 Q CA -0.785 54.913 55.803 -0.175 0.000 0.808 4 Q CB 3.447 32.197 28.738 0.020 0.000 1.327 4 Q HN -0.098 8.088 8.270 -0.141 0.000 0.441 5 H N 3.859 122.942 119.070 0.022 0.000 2.685 5 H HA 0.146 4.719 4.556 0.028 0.000 0.286 5 H C -0.845 174.487 175.328 0.007 0.000 1.102 5 H CA -0.747 55.312 56.048 0.018 0.000 1.254 5 H CB -0.241 29.528 29.762 0.012 0.000 1.397 5 H HN 0.275 8.645 8.280 0.150 0.000 0.473 6 L N 4.861 126.136 121.223 0.086 0.000 2.305 6 L HA 0.240 4.601 4.340 0.035 0.000 0.284 6 L C -1.154 175.760 176.870 0.073 0.000 1.013 6 L CA -0.754 54.118 54.840 0.053 0.000 0.819 6 L CB 0.601 42.677 42.059 0.028 0.000 1.227 6 L HN 0.263 8.531 8.230 0.064 0.000 0.417 7 C N 0.680 120.016 119.300 0.060 0.000 2.994 7 C HA 0.559 5.094 4.460 0.125 0.000 0.304 7 C C 0.503 175.530 174.990 0.061 0.000 1.273 7 C CA -2.207 56.863 59.018 0.085 0.000 1.537 7 C CB 3.511 31.295 27.740 0.073 0.000 2.001 7 C HN 0.496 8.747 8.230 0.035 0.000 0.471 8 G N 2.188 111.059 108.800 0.117 0.000 2.627 8 G HA2 -0.501 3.542 3.960 0.139 0.000 0.312 8 G HA3 -0.501 3.477 3.960 0.031 0.000 0.312 8 G C -0.110 174.720 174.900 -0.117 0.000 1.299 8 G CA 1.684 46.812 45.100 0.046 0.000 0.989 8 G HN 0.328 8.736 8.290 0.196 0.000 0.547 9 S N 2.629 118.253 115.700 -0.126 0.000 2.359 9 S HA -0.362 3.963 4.470 -0.241 0.000 0.223 9 S C 2.007 176.509 174.600 -0.164 0.000 1.039 9 S CA 3.715 61.811 58.200 -0.174 0.000 1.042 9 S CB -0.048 63.075 63.200 -0.128 0.000 0.915 9 S HN 0.134 8.396 8.310 -0.080 0.000 0.439 10 D N 3.204 123.538 120.400 -0.109 0.000 2.191 10 D HA -0.333 4.234 4.640 -0.122 0.000 0.195 10 D C 2.095 178.328 176.300 -0.111 0.000 1.003 10 D CA 3.562 57.502 54.000 -0.101 0.000 0.867 10 D CB -0.283 40.485 40.800 -0.054 0.000 0.926 10 D HN -0.304 8.017 8.370 -0.082 0.000 0.450 11 L N -1.212 119.959 121.223 -0.086 0.000 2.068 11 L HA -0.151 4.169 4.340 -0.034 0.000 0.204 11 L C 1.634 178.399 176.870 -0.176 0.000 1.076 11 L CA 3.090 57.895 54.840 -0.058 0.000 0.753 11 L CB -0.025 42.082 42.059 0.080 0.000 0.910 11 L HN -0.496 7.482 8.230 -0.070 0.210 0.439 12 T N 2.574 116.935 114.554 -0.322 0.000 2.665 12 T HA -0.472 3.547 4.350 -0.551 0.000 0.268 12 T C 1.811 176.291 174.700 -0.366 0.000 1.035 12 T CA 5.784 67.615 62.100 -0.448 0.000 1.151 12 T CB -0.710 67.900 68.868 -0.430 0.000 0.862 12 T HN -0.075 7.903 8.240 -0.346 0.055 0.438 13 E N 1.097 121.140 120.200 -0.261 0.000 2.026 13 E HA -0.516 3.700 4.350 -0.223 0.000 0.206 13 E C 1.948 178.440 176.600 -0.179 0.000 1.028 13 E CA 3.418 59.690 56.400 -0.214 0.000 0.845 13 E CB 0.027 29.608 29.700 -0.198 0.000 0.772 13 E HN 0.508 8.598 8.360 -0.244 0.124 0.462 14 A N -0.719 121.990 122.820 -0.185 0.000 1.859 14 A HA -0.297 3.944 4.320 -0.132 0.000 0.217 14 A C 2.355 179.894 177.584 -0.075 0.000 1.198 14 A CA 3.081 55.043 52.037 -0.124 0.000 0.629 14 A CB -0.834 18.100 19.000 -0.110 0.000 0.830 14 A HN -0.607 7.426 8.150 -0.195 0.000 0.446 15 L N -0.729 120.399 121.223 -0.159 0.000 2.010 15 L HA -0.512 3.806 4.340 -0.037 0.000 0.219 15 L C 2.583 179.166 176.870 -0.479 0.000 1.077 15 L CA 3.486 58.172 54.840 -0.256 0.000 0.773 15 L CB -0.284 41.532 42.059 -0.405 0.000 0.892 15 L HN 0.549 8.577 8.230 -0.158 0.107 0.436 16 Y N -2.972 116.796 120.300 -0.886 0.000 2.241 16 Y HA -0.411 3.696 4.550 -0.738 0.000 0.286 16 Y C 1.315 177.119 175.900 -0.159 0.000 1.166 16 Y CA 3.812 61.536 58.100 -0.625 0.000 1.203 16 Y CB 0.177 38.364 38.460 -0.455 0.000 0.977 16 Y HN 0.885 8.644 8.280 -0.626 0.146 0.529 17 L N -2.256 119.001 121.223 0.057 0.000 2.189 17 L HA -0.111 4.317 4.340 0.145 0.000 0.199 17 L C 1.638 178.579 176.870 0.118 0.000 1.074 17 L CA 1.422 56.331 54.840 0.115 0.000 0.783 17 L CB 0.111 42.239 42.059 0.114 0.000 0.955 17 L HN -0.295 7.761 8.230 -0.014 0.166 0.460 18 V N -2.528 117.468 119.914 0.136 0.000 2.277 18 V HA -0.647 3.560 4.120 0.146 0.000 0.255 18 V C 1.415 177.567 176.094 0.098 0.000 1.074 18 V CA 3.167 65.548 62.300 0.136 0.000 1.058 18 V CB -0.666 31.241 31.823 0.141 0.000 0.656 18 V HN 0.648 8.784 8.190 0.127 0.130 0.449 19 C N -4.447 114.913 119.300 0.101 0.000 2.810 19 C HA 0.236 4.746 4.460 0.082 0.000 0.283 19 C C 1.540 176.575 174.990 0.075 0.000 1.408 19 C CA -0.058 59.020 59.018 0.100 0.000 1.727 19 C CB 1.094 28.928 27.740 0.158 0.000 2.089 19 C HN -0.380 7.905 8.230 0.095 0.002 0.608 20 G N 1.013 109.850 108.800 0.062 0.000 2.565 20 G HA2 -0.506 3.570 3.960 -0.036 0.000 0.295 20 G HA3 -0.506 3.496 3.960 0.070 0.000 0.295 20 G C 0.254 175.162 174.900 0.014 0.000 1.165 20 G CA 1.606 46.724 45.100 0.030 0.000 0.977 20 G HN -0.542 7.794 8.290 0.076 0.000 0.546 21 E N 4.422 124.642 120.200 0.034 0.000 2.284 21 E HA -0.301 4.061 4.350 0.019 0.000 0.200 21 E C 1.318 177.927 176.600 0.014 0.000 1.008 21 E CA 2.220 58.635 56.400 0.024 0.000 0.829 21 E CB -0.313 29.405 29.700 0.031 0.000 0.744 21 E HN 0.387 8.777 8.360 0.051 0.000 0.491 22 R N -3.630 116.885 120.500 0.025 0.000 2.319 22 R HA 0.020 4.369 4.340 0.015 0.000 0.204 22 R C 0.687 177.001 176.300 0.023 0.000 0.954 22 R CA -0.835 55.280 56.100 0.025 0.000 1.066 22 R CB -0.548 29.774 30.300 0.038 0.000 0.991 22 R HN -0.701 7.446 8.270 0.036 0.145 0.486 23 G N -0.167 108.637 108.800 0.006 0.000 2.967 23 G HA2 -0.299 3.601 3.960 -0.100 0.000 0.684 23 G HA3 -0.299 3.616 3.960 -0.075 0.000 0.684 23 G C -1.558 173.381 174.900 0.065 0.000 1.596 23 G CA 0.074 45.150 45.100 -0.041 0.000 1.102 23 G HN -0.259 7.813 8.290 -0.001 0.217 0.596 24 F N -0.921 119.001 119.950 -0.048 0.000 2.814 24 F HA 0.356 4.926 4.527 0.072 0.000 0.353 24 F C -2.028 173.875 175.800 0.172 0.000 1.177 24 F CA -1.852 56.175 58.000 0.045 0.000 1.036 24 F CB 2.044 41.044 39.000 -0.000 0.000 1.455 24 F HN -0.283 7.690 8.300 -0.545 0.000 0.520 25 F N 0.329 120.471 119.950 0.320 0.000 2.588 25 F HA 0.319 4.813 4.527 -0.055 0.000 0.310 25 F C -2.592 173.485 175.800 0.461 0.000 1.082 25 F CA -0.561 57.544 58.000 0.175 0.000 0.929 25 F CB 3.797 42.857 39.000 0.099 0.000 1.254 25 F HN 0.126 8.888 8.300 0.770 0.000 0.455 26 Y N 4.218 123.996 120.300 -0.869 0.000 2.655 26 Y HA 0.209 4.682 4.550 -0.128 0.000 0.336 26 Y C -1.042 174.454 175.900 -0.673 0.000 1.154 26 Y CA -1.254 56.599 58.100 -0.411 0.000 1.055 26 Y CB 2.549 40.996 38.460 -0.022 0.000 1.295 26 Y HN 0.030 7.382 8.280 -1.545 0.000 0.465 27 T N 1.442 115.174 114.554 -1.369 0.000 2.755 27 T HA -0.219 3.834 4.350 -0.496 0.000 0.251 27 T C -0.070 174.244 174.700 -0.643 0.000 1.044 27 T CA 1.036 62.632 62.100 -0.840 0.000 1.154 27 T CB 0.647 69.104 68.868 -0.685 0.000 0.866 27 T HN -0.175 6.655 8.240 -2.350 0.000 0.416 28 K N 1.841 121.795 120.400 -0.743 0.000 3.730 28 K HA -0.232 4.137 4.320 0.081 0.000 0.276 28 K C -2.540 174.002 176.600 -0.096 0.000 0.904 28 K CA -0.045 56.184 56.287 -0.097 0.000 0.741 28 K CB -0.985 31.578 32.500 0.105 0.000 1.542 28 K HN 0.114 7.415 8.250 -1.582 0.000 0.446 29 P HA 0.051 4.437 4.420 -0.057 0.000 0.282 29 P C -0.856 176.432 177.300 -0.019 0.000 1.274 29 P CA 0.201 63.265 63.100 -0.059 0.000 0.770 29 P CB 0.478 32.141 31.700 -0.062 0.000 0.867 30 T N 0.000 114.548 114.554 -0.009 0.000 3.816 30 T HA 0.000 4.351 4.350 0.003 0.000 0.228 30 T CA 0.000 62.101 62.100 0.002 0.000 1.349 30 T CB 0.000 68.874 68.868 0.010 0.000 0.612 30 T HN 0.000 8.232 8.240 -0.013 0.000 0.658