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 6rlx_1_A DATA FIRST_RESID -2 DATA SEQUENCE LYSALANKcC HVGcTKRSLA RFC 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 -2 L HA 0.000 nan 4.340 nan 0.000 0.249 -2 L C 0.000 176.925 176.870 0.092 0.000 1.165 -2 L CA 0.000 54.944 54.840 0.173 0.000 0.813 -2 L CB 0.000 42.254 42.059 0.326 0.000 0.961 -1 Y N 1.998 122.200 120.300 -0.162 0.000 2.224 -1 Y HA -0.221 4.330 4.550 0.000 0.000 0.289 -1 Y C 2.708 178.444 175.900 -0.272 0.000 1.146 -1 Y CA 2.501 60.289 58.100 -0.519 0.000 1.182 -1 Y CB -0.021 38.071 38.460 -0.613 0.000 0.983 -1 Y HN 0.424 nan 8.280 nan 0.000 0.524 0 S N -0.016 115.602 115.700 -0.138 0.000 2.382 0 S HA -0.229 4.242 4.470 0.000 0.000 0.228 0 S C 2.253 176.748 174.600 -0.174 0.000 1.027 0 S CA 1.059 59.169 58.200 -0.151 0.000 0.991 0 S CB -1.119 62.057 63.200 -0.040 0.000 0.823 0 S HN 0.482 nan 8.310 nan 0.000 0.469 1 A N 1.977 124.724 122.820 -0.122 0.000 1.873 1 A HA 0.122 4.443 4.320 0.000 0.000 0.215 1 A C 2.253 179.762 177.584 -0.125 0.000 1.186 1 A CA 1.503 53.490 52.037 -0.083 0.000 0.616 1 A CB -0.972 18.012 19.000 -0.027 0.000 0.823 1 A HN 0.514 nan 8.150 nan 0.000 0.442 2 L N -0.075 121.035 121.223 -0.188 0.000 2.042 2 L HA -0.086 4.254 4.340 0.000 0.000 0.210 2 L C 2.632 179.328 176.870 -0.291 0.000 1.076 2 L CA 2.324 57.041 54.840 -0.206 0.000 0.749 2 L CB -0.826 41.096 42.059 -0.228 0.000 0.893 2 L HN 0.344 nan 8.230 nan 0.000 0.432 3 A N -0.654 121.877 122.820 -0.481 0.000 1.933 3 A HA -0.248 4.073 4.320 0.000 0.000 0.218 3 A C 2.290 179.774 177.584 -0.167 0.000 1.175 3 A CA 1.778 53.579 52.037 -0.393 0.000 0.628 3 A CB -0.966 17.724 19.000 -0.517 0.000 0.814 3 A HN 0.689 nan 8.150 nan 0.000 0.444 4 N N -0.021 118.618 118.700 -0.101 0.000 2.084 4 N HA -0.208 4.532 4.740 0.000 0.000 0.190 4 N C 1.901 177.484 175.510 0.122 0.000 1.030 4 N CA 1.802 54.890 53.050 0.064 0.000 0.849 4 N CB -0.194 38.300 38.487 0.013 0.000 1.012 4 N HN 0.623 nan 8.380 nan 0.000 0.423 5 K N 0.692 121.103 120.400 0.018 0.000 2.009 5 K HA -0.108 4.212 4.320 0.000 0.000 0.210 5 K C 2.327 178.932 176.600 0.008 0.000 1.049 5 K CA 1.745 58.047 56.287 0.025 0.000 0.929 5 K CB -0.318 32.180 32.500 -0.004 0.000 0.714 5 K HN 0.226 nan 8.250 nan 0.000 0.440 6 c N 0.415 118.992 118.600 -0.038 0.000 2.401 6 c HA -0.166 4.404 4.570 0.000 0.000 0.276 6 c C 3.108 177.154 174.090 -0.073 0.000 1.233 6 c CA 0.866 57.163 56.329 -0.053 0.000 1.753 6 c CB -1.136 41.327 42.510 -0.078 0.000 2.029 6 c HN 0.788 nan 8.230 nan 0.000 0.478 7 C N -0.424 118.808 119.300 -0.114 0.000 2.486 7 C HA 0.001 4.462 4.460 0.000 0.000 0.279 7 C C 2.597 177.355 174.990 -0.388 0.000 1.302 7 C CA 1.269 60.136 59.018 -0.252 0.000 1.720 7 C CB -1.407 26.131 27.740 -0.337 0.000 2.030 7 C HN 0.722 nan 8.230 nan 0.000 0.490 8 H N -1.187 117.862 119.070 -0.036 0.000 2.516 8 H HA 0.180 4.736 4.556 0.001 0.000 0.284 8 H C 1.932 177.246 175.328 -0.022 0.000 0.999 8 H CA 1.668 57.700 56.048 -0.027 0.000 1.303 8 H CB 0.405 30.150 29.762 -0.028 0.000 1.452 8 H HN 0.358 nan 8.280 nan 0.000 0.530 9 V N -1.676 118.282 119.914 0.073 0.000 3.371 9 V HA 0.437 4.558 4.120 0.000 0.000 0.246 9 V C 0.819 176.921 176.094 0.013 0.000 1.303 9 V CA 0.523 62.847 62.300 0.041 0.000 1.156 9 V CB 0.850 32.697 31.823 0.039 0.000 0.929 9 V HN 0.620 nan 8.190 nan 0.000 0.459 10 G N 0.207 109.008 108.800 0.001 0.000 2.459 10 G HA2 0.201 4.161 3.960 0.000 0.000 0.685 10 G HA3 0.201 4.161 3.960 0.000 0.000 0.685 10 G C -0.801 174.099 174.900 0.000 0.000 1.303 10 G CA -0.362 44.735 45.100 -0.005 0.000 0.907 10 G HN 1.284 nan 8.290 nan 0.000 0.632 11 c N -1.286 117.315 118.600 0.002 0.000 3.307 11 c HA 0.958 5.529 4.570 0.000 0.000 0.333 11 c C 0.438 174.539 174.090 0.018 0.000 1.291 11 c CA 0.101 56.436 56.329 0.011 0.000 1.273 11 c CB 1.246 43.761 42.510 0.008 0.000 1.580 11 c HN 2.241 nan 8.230 nan 0.000 0.481 12 T N -0.568 114.003 114.554 0.028 0.000 2.899 12 T HA 0.384 4.734 4.350 0.000 0.000 0.284 12 T C 0.786 175.510 174.700 0.041 0.000 1.004 12 T CA -0.398 61.720 62.100 0.029 0.000 1.043 12 T CB 0.988 69.874 68.868 0.029 0.000 1.013 12 T HN 0.860 nan 8.240 nan 0.000 0.518 13 K N 0.210 120.632 120.400 0.037 0.000 2.097 13 K HA -0.110 4.210 4.320 0.000 0.000 0.206 13 K C 2.511 179.145 176.600 0.057 0.000 1.049 13 K CA 1.038 57.352 56.287 0.045 0.000 0.933 13 K CB -0.147 32.374 32.500 0.034 0.000 0.717 13 K HN 0.611 nan 8.250 nan 0.000 0.442 14 R N 1.284 121.813 120.500 0.048 0.000 2.091 14 R HA -0.164 4.176 4.340 0.000 0.000 0.238 14 R C 2.338 178.680 176.300 0.070 0.000 1.136 14 R CA 2.110 58.238 56.100 0.047 0.000 0.959 14 R CB -0.209 30.109 30.300 0.031 0.000 0.856 14 R HN 0.250 nan 8.270 nan 0.000 0.437 15 S N 0.499 116.252 115.700 0.089 0.000 2.368 15 S HA -0.149 4.322 4.470 0.000 0.000 0.225 15 S C 2.085 176.835 174.600 0.250 0.000 1.030 15 S CA 1.224 59.507 58.200 0.138 0.000 0.999 15 S CB -0.497 62.776 63.200 0.123 0.000 0.844 15 S HN 0.367 nan 8.310 nan 0.000 0.459 16 L N 1.336 122.690 121.223 0.218 0.000 2.072 16 L HA 0.088 4.428 4.340 0.000 0.000 0.205 16 L C 3.189 180.226 176.870 0.278 0.000 1.079 16 L CA 0.956 55.973 54.840 0.295 0.000 0.752 16 L CB -0.834 41.333 42.059 0.179 0.000 0.906 16 L HN 0.457 nan 8.230 nan 0.000 0.436 17 A N 0.003 122.917 122.820 0.157 0.000 2.024 17 A HA -0.250 4.071 4.320 0.000 0.000 0.220 17 A C 2.280 179.901 177.584 0.061 0.000 1.164 17 A CA 1.549 53.644 52.037 0.096 0.000 0.643 17 A CB -0.473 18.559 19.000 0.054 0.000 0.806 17 A HN 0.238 nan 8.150 nan 0.000 0.451 18 R N -1.377 119.144 120.500 0.034 0.000 2.152 18 R HA -0.037 4.303 4.340 0.000 0.000 0.232 18 R C 0.783 176.898 176.300 -0.307 0.000 1.117 18 R CA 1.214 57.215 56.100 -0.165 0.000 0.981 18 R CB -0.542 29.563 30.300 -0.325 0.000 0.870 18 R HN 0.573 nan 8.270 nan 0.000 0.451 19 F N -1.170 118.803 119.950 0.037 0.000 2.773 19 F HA 0.132 4.659 4.527 0.000 0.000 0.304 19 F C 0.714 176.485 175.800 -0.048 0.000 1.129 19 F CA -0.503 57.489 58.000 -0.014 0.000 1.378 19 F CB -0.022 38.959 39.000 -0.032 0.000 1.095 19 F HN -0.065 nan 8.300 nan 0.000 0.565 20 C N 0.000 119.342 119.300 0.070 0.000 2.653 20 C HA 0.000 4.460 4.460 0.000 0.000 0.325 20 C CA 0.000 59.040 59.018 0.037 0.000 1.963 20 C CB 0.000 27.760 27.740 0.033 0.000 2.134 20 C HN 0.000 nan 8.230 nan 0.000 0.568