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 2nla_1_B DATA FIRST_RESID 73 DATA SEQUENCE DECAQLRRIG DKVNLRQKLL N 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 73 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 73 D C 0.000 176.300 176.300 -0.000 0.000 2.045 73 D CA 0.000 54.000 54.000 -0.000 0.000 0.868 73 D CB 0.000 40.800 40.800 -0.000 0.000 0.688 74 E N -0.223 119.977 120.200 -0.000 0.000 2.086 74 E HA -0.163 4.187 4.350 -0.000 0.000 0.205 74 E C 0.202 176.802 176.600 -0.000 0.000 1.027 74 E CA 1.198 57.598 56.400 -0.000 0.000 0.830 74 E CB 0.129 29.829 29.700 -0.000 0.000 0.751 74 E HN 0.405 8.765 8.360 -0.000 0.000 0.456 75 C N 0.938 120.238 119.300 -0.000 0.000 2.347 75 C HA 0.452 4.912 4.460 -0.000 0.000 0.353 75 C C 0.847 175.837 174.990 -0.000 0.000 1.273 75 C CA -0.899 58.119 59.018 -0.000 0.000 1.861 75 C CB 0.428 28.168 27.740 -0.000 0.000 2.420 75 C HN 0.341 8.571 8.230 -0.000 0.000 0.542 76 A N 3.434 126.254 122.820 -0.000 0.000 3.004 76 A HA -0.003 4.317 4.320 -0.000 0.000 0.254 76 A C 1.689 179.273 177.584 -0.000 0.000 1.857 76 A CA 0.363 52.400 52.037 -0.000 0.000 1.460 76 A CB -0.435 18.565 19.000 -0.000 0.000 0.963 76 A HN 0.993 9.143 8.150 -0.000 0.000 0.624 77 Q N -0.143 119.657 119.800 -0.000 0.000 2.020 77 Q HA -0.141 4.199 4.340 -0.000 0.000 0.202 77 Q C 1.694 177.694 176.000 -0.000 0.000 0.982 77 Q CA 1.483 57.286 55.803 -0.000 0.000 0.838 77 Q CB -0.135 28.603 28.738 -0.000 0.000 0.899 77 Q HN 0.830 9.100 8.270 -0.000 0.000 0.423 78 L N 0.269 121.492 121.223 -0.000 0.000 2.083 78 L HA -0.203 4.137 4.340 -0.000 0.000 0.209 78 L C 2.747 179.617 176.870 -0.000 0.000 1.083 78 L CA 1.082 55.922 54.840 -0.000 0.000 0.752 78 L CB -0.391 41.668 42.059 -0.000 0.000 0.899 78 L HN 0.206 8.436 8.230 -0.000 0.000 0.433 79 R N 0.416 120.916 120.500 -0.000 0.000 2.070 79 R HA -0.183 4.157 4.340 -0.000 0.000 0.233 79 R C 2.444 178.744 176.300 -0.000 0.000 1.137 79 R CA 1.636 57.736 56.100 -0.000 0.000 0.945 79 R CB -0.149 30.151 30.300 -0.000 0.000 0.845 79 R HN 0.239 8.509 8.270 -0.000 0.000 0.430 80 R N 0.075 120.575 120.500 -0.000 0.000 2.120 80 R HA -0.087 4.253 4.340 -0.000 0.000 0.234 80 R C 2.338 178.638 176.300 -0.000 0.000 1.123 80 R CA 1.672 57.772 56.100 -0.000 0.000 0.975 80 R CB -0.287 30.013 30.300 -0.000 0.000 0.866 80 R HN 0.357 8.627 8.270 -0.000 0.000 0.446 81 I N -0.350 120.220 120.570 -0.000 0.000 2.233 81 I HA -0.143 4.027 4.170 -0.000 0.000 0.243 81 I C 2.586 178.703 176.117 -0.000 0.000 1.093 81 I CA 1.312 62.612 61.300 -0.000 0.000 1.380 81 I CB -0.795 37.205 38.000 -0.000 0.000 1.067 81 I HN 0.279 8.489 8.210 -0.000 0.000 0.413 82 G N 0.948 109.748 108.800 -0.000 0.000 2.513 82 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.219 82 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.219 82 G C 1.261 176.161 174.900 -0.000 0.000 1.160 82 G CA 1.332 46.432 45.100 -0.000 0.000 0.767 82 G HN 0.310 8.600 8.290 -0.000 0.000 0.571 83 D N 0.265 120.665 120.400 -0.000 0.000 2.178 83 D HA -0.013 4.627 4.640 -0.000 0.000 0.202 83 D C 2.439 178.739 176.300 -0.000 0.000 0.974 83 D CA 0.748 54.748 54.000 -0.000 0.000 0.841 83 D CB -0.090 40.710 40.800 -0.000 0.000 0.953 83 D HN 0.319 8.689 8.370 -0.000 0.000 0.478 84 K N 0.263 120.663 120.400 -0.000 0.000 2.057 84 K HA -0.038 4.282 4.320 -0.000 0.000 0.206 84 K C 2.140 178.740 176.600 -0.000 0.000 1.050 84 K CA 0.401 56.688 56.287 -0.000 0.000 0.935 84 K CB 0.043 32.543 32.500 -0.000 0.000 0.715 84 K HN -0.073 8.177 8.250 -0.000 0.000 0.439 85 V N 1.597 121.511 119.914 -0.000 0.000 2.407 85 V HA -0.258 3.862 4.120 -0.000 0.000 0.248 85 V C 1.877 177.971 176.094 -0.000 0.000 1.055 85 V CA 1.869 64.169 62.300 -0.000 0.000 1.049 85 V CB -0.578 31.245 31.823 -0.000 0.000 0.662 85 V HN 0.369 8.559 8.190 -0.000 0.000 0.455 86 N N -0.299 118.401 118.700 -0.000 0.000 2.142 86 N HA -0.147 4.593 4.740 -0.000 0.000 0.186 86 N C 1.614 177.124 175.510 -0.000 0.000 1.023 86 N CA 1.152 54.202 53.050 -0.000 0.000 0.852 86 N CB -0.187 38.300 38.487 -0.000 0.000 0.998 86 N HN 0.353 8.733 8.380 -0.000 0.000 0.424 87 L N 1.177 122.400 121.223 -0.000 0.000 1.989 87 L HA -0.093 4.247 4.340 -0.000 0.000 0.211 87 L C 2.158 179.028 176.870 -0.000 0.000 1.071 87 L CA 1.621 56.461 54.840 -0.000 0.000 0.749 87 L CB -0.449 41.610 42.059 -0.000 0.000 0.890 87 L HN 0.125 8.355 8.230 -0.000 0.000 0.431 88 R N -1.102 119.398 120.500 -0.000 0.000 2.096 88 R HA -0.206 4.134 4.340 -0.000 0.000 0.240 88 R C 2.314 178.614 176.300 -0.000 0.000 1.139 88 R CA 1.683 57.783 56.100 -0.000 0.000 0.952 88 R CB -0.534 29.766 30.300 -0.000 0.000 0.854 88 R HN 0.501 8.771 8.270 -0.000 0.000 0.436 89 Q N 0.872 120.672 119.800 -0.000 0.000 2.020 89 Q HA -0.142 4.198 4.340 -0.000 0.000 0.202 89 Q C 2.026 178.026 176.000 -0.000 0.000 0.982 89 Q CA 1.453 57.256 55.803 -0.000 0.000 0.838 89 Q CB -0.147 28.591 28.738 -0.000 0.000 0.899 89 Q HN 0.301 8.571 8.270 -0.000 0.000 0.423 90 K N 0.281 120.681 120.400 -0.000 0.000 2.059 90 K HA -0.167 4.153 4.320 -0.000 0.000 0.212 90 K C 2.143 178.743 176.600 -0.000 0.000 1.050 90 K CA 1.167 57.455 56.287 -0.000 0.000 0.927 90 K CB -0.258 32.242 32.500 -0.000 0.000 0.714 90 K HN 0.167 8.417 8.250 -0.000 0.000 0.447 91 L N 0.630 121.853 121.223 -0.000 0.000 2.551 91 L HA -0.118 4.222 4.340 -0.000 0.000 0.228 91 L C 1.679 178.549 176.870 -0.000 0.000 1.153 91 L CA 0.137 54.977 54.840 -0.000 0.000 0.851 91 L CB 0.058 42.117 42.059 -0.000 0.000 0.959 91 L HN 0.089 8.319 8.230 -0.000 0.000 0.451 92 L N -1.426 119.797 121.223 -0.000 0.000 2.463 92 L HA 0.148 4.488 4.340 -0.000 0.000 0.219 92 L C 0.949 177.819 176.870 -0.000 0.000 1.088 92 L CA 0.721 55.561 54.840 -0.000 0.000 0.849 92 L CB -0.648 41.411 42.059 -0.000 0.000 1.012 92 L HN 0.228 8.458 8.230 -0.000 0.000 0.468 93 N N 0.000 118.700 118.700 -0.000 0.000 1.763 93 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 93 N CA 0.000 53.050 53.050 -0.000 0.000 0.885 93 N CB 0.000 38.487 38.487 -0.000 0.000 1.341 93 N HN 0.000 8.380 8.380 -0.000 0.000 0.667