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 2h9r_1_C DATA FIRST_RESID 1 DATA SEQUENCE LLIETASSLV KNAIQLSIEQ LV 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 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 1 L C 0.000 176.870 176.870 -0.000 0.000 1.165 1 L CA 0.000 54.840 54.840 -0.000 0.000 0.813 1 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 2 L N -0.002 121.221 121.223 -0.000 0.000 2.746 2 L HA 0.432 4.772 4.340 -0.000 0.000 0.230 2 L C 0.349 177.219 176.870 -0.000 0.000 1.034 2 L CA 1.513 56.353 54.840 -0.000 0.000 0.922 2 L CB 1.000 43.059 42.059 -0.000 0.000 1.496 2 L HN -0.080 8.150 8.230 -0.000 0.000 0.498 3 I N -4.028 116.542 120.570 -0.000 0.000 2.567 3 I HA -0.173 3.997 4.170 -0.000 0.000 0.257 3 I C 1.489 177.606 176.117 -0.000 0.000 1.184 3 I CA 2.561 63.861 61.300 -0.000 0.000 1.451 3 I CB -0.728 37.272 38.000 -0.000 0.000 1.089 3 I HN -0.199 8.011 8.210 -0.000 0.000 0.441 4 E N -1.569 118.631 120.200 -0.000 0.000 2.158 4 E HA -0.232 4.118 4.350 -0.000 0.000 0.191 4 E C 1.765 178.365 176.600 -0.000 0.000 0.982 4 E CA 3.154 59.554 56.400 -0.000 0.000 0.823 4 E CB -0.435 29.265 29.700 -0.000 0.000 0.766 4 E HN 0.361 8.683 8.360 -0.000 0.037 0.468 5 T N 1.660 116.214 114.554 -0.000 0.000 2.904 5 T HA -0.076 4.274 4.350 -0.000 0.000 0.267 5 T C 1.628 176.328 174.700 -0.000 0.000 1.059 5 T CA 3.571 65.671 62.100 -0.000 0.000 1.137 5 T CB -0.336 68.532 68.868 -0.000 0.000 0.879 5 T HN -0.718 7.424 8.240 -0.000 0.098 0.467 6 A N 0.821 123.641 122.820 -0.000 0.000 1.930 6 A HA -0.118 4.202 4.320 -0.000 0.000 0.215 6 A C 1.527 179.111 177.584 -0.000 0.000 1.176 6 A CA 2.719 54.756 52.037 -0.000 0.000 0.632 6 A CB -0.678 18.322 19.000 -0.000 0.000 0.819 6 A HN -0.382 7.768 8.150 -0.000 0.000 0.445 7 S N -0.237 115.463 115.700 -0.000 0.000 2.378 7 S HA -0.404 4.066 4.470 -0.000 0.000 0.221 7 S C 2.539 177.139 174.600 -0.000 0.000 1.037 7 S CA 4.079 62.279 58.200 -0.000 0.000 1.069 7 S CB -0.334 62.866 63.200 -0.000 0.000 1.006 7 S HN -0.386 7.924 8.310 -0.000 0.000 0.423 8 S N 2.389 118.089 115.700 -0.000 0.000 2.440 8 S HA -0.274 4.196 4.470 -0.000 0.000 0.238 8 S C 1.465 176.065 174.600 -0.000 0.000 1.010 8 S CA 2.698 60.898 58.200 -0.000 0.000 0.972 8 S CB -0.277 62.923 63.200 -0.000 0.000 0.774 8 S HN -0.664 7.646 8.310 -0.000 0.000 0.501 9 L N 0.930 122.153 121.223 -0.000 0.000 2.043 9 L HA -0.379 3.961 4.340 -0.000 0.000 0.212 9 L C 1.268 178.138 176.870 -0.000 0.000 1.075 9 L CA 3.179 58.019 54.840 -0.000 0.000 0.752 9 L CB -0.055 42.004 42.059 -0.000 0.000 0.891 9 L HN -0.609 7.486 8.230 -0.000 0.134 0.432 10 V N -2.178 117.736 119.914 -0.000 0.000 2.548 10 V HA -0.368 3.752 4.120 -0.000 0.000 0.249 10 V C 2.039 178.133 176.094 -0.000 0.000 1.055 10 V CA 4.259 66.559 62.300 -0.000 0.000 1.065 10 V CB -1.019 30.804 31.823 -0.000 0.000 0.681 10 V HN -0.510 7.676 8.190 -0.000 0.004 0.462 11 K N -0.218 120.182 120.400 -0.000 0.000 2.025 11 K HA -0.313 4.007 4.320 -0.000 0.000 0.207 11 K C 2.399 178.999 176.600 -0.000 0.000 1.049 11 K CA 3.098 59.385 56.287 -0.000 0.000 0.933 11 K CB -0.838 31.662 32.500 -0.000 0.000 0.714 11 K HN -0.758 7.366 8.250 -0.000 0.126 0.438 12 N N -0.954 117.746 118.700 -0.000 0.000 2.309 12 N HA -0.217 4.523 4.740 -0.000 0.000 0.182 12 N C 2.000 177.510 175.510 -0.000 0.000 1.018 12 N CA 3.023 56.073 53.050 -0.000 0.000 0.876 12 N CB -0.097 38.390 38.487 -0.000 0.000 0.972 12 N HN -0.256 8.124 8.380 -0.000 0.000 0.434 13 A N -0.145 122.675 122.820 -0.000 0.000 1.897 13 A HA -0.156 4.164 4.320 -0.000 0.000 0.215 13 A C 1.025 178.609 177.584 -0.000 0.000 1.181 13 A CA 2.464 54.501 52.037 -0.000 0.000 0.620 13 A CB -0.305 18.695 19.000 -0.000 0.000 0.821 13 A HN -0.815 7.212 8.150 -0.000 0.123 0.443 14 I N -2.031 118.539 120.570 -0.000 0.000 2.202 14 I HA -0.512 3.658 4.170 -0.000 0.000 0.242 14 I C 1.661 177.778 176.117 -0.000 0.000 1.091 14 I CA 3.599 64.899 61.300 -0.000 0.000 1.368 14 I CB -0.032 37.968 38.000 -0.000 0.000 1.058 14 I HN -0.697 7.513 8.210 -0.000 0.000 0.410 15 Q N -0.826 118.974 119.800 -0.000 0.000 2.002 15 Q HA -0.258 4.082 4.340 -0.000 0.000 0.204 15 Q C 2.340 178.340 176.000 -0.000 0.000 0.988 15 Q CA 2.835 58.638 55.803 -0.000 0.000 0.843 15 Q CB 0.179 28.917 28.738 -0.000 0.000 0.908 15 Q HN -0.713 7.557 8.270 -0.000 0.000 0.420 16 L N -1.664 119.559 121.223 -0.000 0.000 2.530 16 L HA -0.213 4.127 4.340 -0.000 0.000 0.247 16 L C -1.135 175.735 176.870 -0.000 0.000 1.416 16 L CA 0.827 55.667 54.840 -0.000 0.000 1.202 16 L CB -1.457 40.602 42.059 -0.000 0.000 1.415 16 L HN -0.516 7.714 8.230 -0.000 0.000 0.443 17 S N 1.677 117.377 115.700 -0.000 0.000 5.361 17 S HA -0.011 4.459 4.470 -0.000 0.000 0.140 17 S C 0.366 174.966 174.600 -0.000 0.000 1.100 17 S CA 1.577 59.777 58.200 -0.000 0.000 1.373 17 S CB 1.138 64.338 63.200 -0.000 0.000 1.803 17 S HN 0.401 8.652 8.310 -0.000 0.059 0.495 18 I N -0.586 119.984 120.570 -0.000 0.000 2.876 18 I HA -0.005 4.165 4.170 -0.000 0.000 0.264 18 I C 0.376 176.493 176.117 -0.000 0.000 1.204 18 I CA 1.990 63.290 61.300 -0.000 0.000 1.485 18 I CB 0.380 38.380 38.000 -0.000 0.000 1.103 18 I HN -0.671 7.539 8.210 -0.000 0.000 0.446 19 E N 1.626 121.826 120.200 -0.000 0.000 2.614 19 E HA -0.222 4.128 4.350 -0.000 0.000 0.321 19 E C -0.723 175.877 176.600 -0.000 0.000 1.354 19 E CA -0.358 56.042 56.400 -0.000 0.000 1.469 19 E CB -1.685 28.015 29.700 -0.000 0.000 1.197 19 E HN -0.527 7.800 8.360 -0.000 0.033 0.497 20 Q N -1.165 118.635 119.800 -0.000 0.000 2.480 20 Q HA -0.414 3.926 4.340 -0.000 0.000 0.265 20 Q C -0.877 175.123 176.000 -0.000 0.000 1.072 20 Q CA 1.084 56.887 55.803 -0.000 0.000 1.018 20 Q CB -1.062 27.676 28.738 -0.000 0.000 1.433 20 Q HN 0.807 9.012 8.270 -0.000 0.064 0.513 21 L N -4.691 116.532 121.223 -0.000 0.000 3.597 21 L HA -0.430 4.011 4.340 -0.000 -0.101 0.440 21 L C -1.206 175.664 176.870 -0.000 0.000 1.277 21 L CA 0.752 55.592 54.840 -0.000 0.000 0.852 21 L CB -1.166 40.893 42.059 -0.000 0.000 1.708 21 L HN -0.478 7.716 8.230 -0.000 0.036 0.885 22 V N 0.000 119.914 119.914 -0.000 0.000 2.409 22 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 22 V CA 0.000 62.300 62.300 -0.000 0.000 1.235 22 V CB 0.000 31.823 31.823 -0.000 0.000 1.184 22 V HN 0.000 8.190 8.190 -0.000 0.000 0.556