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 2x6p_1_B DATA FIRST_RESID 1 DATA SEQUENCE EWEALEKKLA ALESKLQACE KKLEALEHG 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.671 176.600 0.117 0.000 1.382 1 E CA 0.000 56.455 56.400 0.092 0.000 0.976 1 E CB 0.000 29.755 29.700 0.091 0.000 0.812 2 W N 2.435 123.735 121.300 0.000 0.000 2.378 2 W HA -0.088 4.571 4.660 -0.001 0.000 0.313 2 W C 1.615 178.134 176.519 0.000 0.000 1.197 2 W CA 1.949 59.294 57.345 0.000 0.000 1.304 2 W CB 0.274 29.734 29.460 0.000 0.000 1.148 2 W HN 0.028 nan 8.180 nan 0.000 0.494 3 E N 0.354 120.568 120.200 0.024 0.000 2.216 3 E HA -0.026 4.324 4.350 -0.001 0.000 0.192 3 E C 2.262 178.787 176.600 -0.125 0.000 0.988 3 E CA 1.218 57.565 56.400 -0.088 0.000 0.834 3 E CB -0.303 29.433 29.700 0.059 0.000 0.772 3 E HN 0.199 nan 8.360 nan 0.000 0.479 4 A N 0.643 123.419 122.820 -0.074 0.000 1.858 4 A HA -0.187 4.132 4.320 -0.001 0.000 0.216 4 A C 2.176 179.682 177.584 -0.129 0.000 1.190 4 A CA 1.433 53.425 52.037 -0.073 0.000 0.617 4 A CB -0.887 18.094 19.000 -0.032 0.000 0.827 4 A HN 0.379 nan 8.150 nan 0.000 0.443 5 L N -0.421 120.696 121.223 -0.176 0.000 2.042 5 L HA -0.225 4.114 4.340 -0.001 0.000 0.210 5 L C 2.462 179.143 176.870 -0.315 0.000 1.076 5 L CA 2.238 56.940 54.840 -0.231 0.000 0.749 5 L CB -0.348 41.562 42.059 -0.249 0.000 0.893 5 L HN 0.529 nan 8.230 nan 0.000 0.432 6 E N -0.686 119.235 120.200 -0.465 0.000 2.118 6 E HA -0.239 4.110 4.350 -0.001 0.000 0.195 6 E C 2.034 178.506 176.600 -0.213 0.000 0.992 6 E CA 0.982 57.140 56.400 -0.402 0.000 0.804 6 E CB 0.103 29.529 29.700 -0.458 0.000 0.741 6 E HN 0.277 nan 8.360 nan 0.000 0.458 7 K N 0.839 121.139 120.400 -0.167 0.000 2.057 7 K HA -0.091 4.228 4.320 -0.001 0.000 0.206 7 K C 1.877 178.424 176.600 -0.090 0.000 1.050 7 K CA 0.973 57.200 56.287 -0.101 0.000 0.935 7 K CB -0.238 32.218 32.500 -0.074 0.000 0.715 7 K HN -0.010 nan 8.250 nan 0.000 0.439 8 K N 0.215 120.554 120.400 -0.102 0.000 2.057 8 K HA -0.075 4.245 4.320 -0.001 0.000 0.206 8 K C 2.029 178.580 176.600 -0.082 0.000 1.050 8 K CA 0.669 56.907 56.287 -0.082 0.000 0.935 8 K CB -0.117 32.335 32.500 -0.079 0.000 0.715 8 K HN -0.074 nan 8.250 nan 0.000 0.439 9 L N 0.868 122.026 121.223 -0.109 0.000 2.017 9 L HA -0.132 4.207 4.340 -0.001 0.000 0.208 9 L C 2.181 179.008 176.870 -0.072 0.000 1.073 9 L CA 1.970 56.753 54.840 -0.095 0.000 0.745 9 L CB -0.732 41.253 42.059 -0.123 0.000 0.894 9 L HN 0.171 nan 8.230 nan 0.000 0.432 10 A N -0.703 122.071 122.820 -0.076 0.000 1.917 10 A HA -0.236 4.083 4.320 -0.001 0.000 0.219 10 A C 2.432 179.991 177.584 -0.041 0.000 1.182 10 A CA 2.175 54.180 52.037 -0.054 0.000 0.633 10 A CB -1.181 17.788 19.000 -0.051 0.000 0.819 10 A HN 0.552 nan 8.150 nan 0.000 0.448 11 A N -0.955 121.839 122.820 -0.043 0.000 1.898 11 A HA 0.048 4.368 4.320 -0.001 0.000 0.216 11 A C 2.065 179.631 177.584 -0.030 0.000 1.181 11 A CA 1.609 53.626 52.037 -0.033 0.000 0.620 11 A CB -0.525 18.455 19.000 -0.033 0.000 0.819 11 A HN 0.404 nan 8.150 nan 0.000 0.442 12 L N -0.149 121.053 121.223 -0.034 0.000 2.017 12 L HA -0.182 4.157 4.340 -0.001 0.000 0.208 12 L C 2.488 179.343 176.870 -0.025 0.000 1.073 12 L CA 2.237 57.059 54.840 -0.029 0.000 0.745 12 L CB -0.629 41.411 42.059 -0.032 0.000 0.894 12 L HN 0.615 nan 8.230 nan 0.000 0.432 13 E N -0.537 119.646 120.200 -0.027 0.000 2.097 13 E HA -0.273 4.076 4.350 -0.001 0.000 0.196 13 E C 2.187 178.776 176.600 -0.017 0.000 1.000 13 E CA 1.710 58.097 56.400 -0.022 0.000 0.804 13 E CB 0.023 29.709 29.700 -0.024 0.000 0.740 13 E HN 0.601 nan 8.360 nan 0.000 0.454 14 S N -0.151 115.538 115.700 -0.018 0.000 2.425 14 S HA -0.034 4.435 4.470 -0.001 0.000 0.225 14 S C 1.839 176.431 174.600 -0.012 0.000 1.024 14 S CA 0.571 58.763 58.200 -0.014 0.000 0.951 14 S CB -0.061 63.130 63.200 -0.014 0.000 0.796 14 S HN 0.155 nan 8.310 nan 0.000 0.498 15 K N 0.525 120.917 120.400 -0.015 0.000 2.097 15 K HA 0.020 4.339 4.320 -0.001 0.000 0.206 15 K C 2.033 178.626 176.600 -0.012 0.000 1.049 15 K CA 1.298 57.577 56.287 -0.013 0.000 0.933 15 K CB -0.402 32.089 32.500 -0.015 0.000 0.717 15 K HN 0.300 nan 8.250 nan 0.000 0.442 16 L N 1.565 122.780 121.223 -0.013 0.000 2.093 16 L HA -0.154 4.185 4.340 -0.001 0.000 0.208 16 L C 2.202 179.066 176.870 -0.009 0.000 1.085 16 L CA 1.639 56.472 54.840 -0.012 0.000 0.755 16 L CB -0.356 41.695 42.059 -0.013 0.000 0.904 16 L HN 0.172 nan 8.230 nan 0.000 0.435 17 Q N -0.943 118.851 119.800 -0.009 0.000 2.084 17 Q HA -0.199 4.141 4.340 -0.001 0.000 0.202 17 Q C 2.201 178.199 176.000 -0.004 0.000 0.978 17 Q CA 1.679 57.478 55.803 -0.006 0.000 0.844 17 Q CB -0.196 28.538 28.738 -0.005 0.000 0.898 17 Q HN 0.689 nan 8.270 nan 0.000 0.426 18 A N 0.122 122.939 122.820 -0.005 0.000 1.883 18 A HA -0.245 4.075 4.320 -0.001 0.000 0.217 18 A C 2.334 179.915 177.584 -0.005 0.000 1.186 18 A CA 1.566 53.600 52.037 -0.004 0.000 0.624 18 A CB -1.311 17.686 19.000 -0.005 0.000 0.822 18 A HN 0.615 nan 8.150 nan 0.000 0.444 19 C N -0.299 118.997 119.300 -0.008 0.000 2.429 19 C HA -0.111 4.348 4.460 -0.001 0.000 0.277 19 C C 2.631 177.615 174.990 -0.011 0.000 1.262 19 C CA 1.563 60.575 59.018 -0.009 0.000 1.733 19 C CB -1.350 26.383 27.740 -0.011 0.000 2.010 19 C HN 0.709 nan 8.230 nan 0.000 0.483 20 E N -0.060 120.134 120.200 -0.009 0.000 2.107 20 E HA -0.174 4.175 4.350 -0.001 0.000 0.191 20 E C 2.216 178.812 176.600 -0.008 0.000 0.982 20 E CA 1.032 57.425 56.400 -0.010 0.000 0.809 20 E CB -0.070 29.625 29.700 -0.007 0.000 0.756 20 E HN 0.603 nan 8.360 nan 0.000 0.459 21 K N 0.888 121.287 120.400 -0.001 0.000 2.097 21 K HA -0.112 4.207 4.320 -0.001 0.000 0.205 21 K C 1.963 178.566 176.600 0.004 0.000 1.050 21 K CA 1.105 57.396 56.287 0.006 0.000 0.938 21 K CB 0.110 32.616 32.500 0.009 0.000 0.718 21 K HN -0.063 nan 8.250 nan 0.000 0.442 22 K N 0.533 120.932 120.400 -0.003 0.000 2.103 22 K HA -0.041 4.278 4.320 -0.001 0.000 0.204 22 K C 2.011 178.600 176.600 -0.017 0.000 1.052 22 K CA 0.822 57.106 56.287 -0.005 0.000 0.945 22 K CB -0.014 32.482 32.500 -0.005 0.000 0.722 22 K HN 0.024 nan 8.250 nan 0.000 0.443 23 L N 0.947 122.155 121.223 -0.025 0.000 2.042 23 L HA -0.226 4.113 4.340 -0.001 0.000 0.210 23 L C 2.521 179.346 176.870 -0.076 0.000 1.076 23 L CA 1.241 56.056 54.840 -0.043 0.000 0.749 23 L CB -0.216 41.819 42.059 -0.039 0.000 0.893 23 L HN 0.183 nan 8.230 nan 0.000 0.432 24 E N 0.108 120.263 120.200 -0.074 0.000 2.077 24 E HA -0.214 4.135 4.350 -0.001 0.000 0.193 24 E C 2.106 178.599 176.600 -0.179 0.000 0.989 24 E CA 1.462 57.779 56.400 -0.138 0.000 0.800 24 E CB -0.132 29.545 29.700 -0.038 0.000 0.746 24 E HN 0.397 nan 8.360 nan 0.000 0.452 25 A N 0.499 123.304 122.820 -0.026 0.000 1.883 25 A HA -0.184 4.135 4.320 -0.001 0.000 0.217 25 A C 2.192 179.770 177.584 -0.009 0.000 1.186 25 A CA 1.667 53.725 52.037 0.036 0.000 0.624 25 A CB -0.933 18.091 19.000 0.040 0.000 0.822 25 A HN 0.386 nan 8.150 nan 0.000 0.444 26 L N 0.252 121.451 121.223 -0.040 0.000 1.989 26 L HA -0.203 4.137 4.340 -0.001 0.000 0.211 26 L C 2.324 179.149 176.870 -0.075 0.000 1.071 26 L CA 2.797 57.612 54.840 -0.040 0.000 0.749 26 L CB -0.947 41.091 42.059 -0.035 0.000 0.890 26 L HN 0.655 nan 8.230 nan 0.000 0.431 27 E N -1.262 118.846 120.200 -0.153 0.000 2.136 27 E HA -0.307 4.042 4.350 -0.001 0.000 0.208 27 E C 1.497 177.979 176.600 -0.198 0.000 1.035 27 E CA 1.957 58.221 56.400 -0.226 0.000 0.838 27 E CB -0.183 29.303 29.700 -0.356 0.000 0.748 27 E HN 0.688 nan 8.360 nan 0.000 0.459 28 H N -0.673 118.396 119.070 -0.001 0.000 2.526 28 H HA 0.308 4.864 4.556 0.000 0.000 0.274 28 H C 0.961 176.288 175.328 -0.001 0.000 0.999 28 H CA 0.729 56.777 56.048 -0.001 0.000 1.157 28 H CB 0.584 30.345 29.762 -0.001 0.000 1.407 28 H HN 0.347 nan 8.280 nan 0.000 0.568 29 G N 0.000 108.841 108.800 0.069 0.000 0.000 29 G HA2 0.000 3.959 3.960 -0.001 0.000 0.000 29 G HA3 0.000 3.959 3.960 -0.001 0.000 0.000 29 G CA 0.000 45.127 45.100 0.044 0.000 0.000 29 G HN 0.000 nan 8.290 nan 0.000 0.000