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 1ben_1_D DATA FIRST_RESID 1 DATA SEQUENCE FVNQHLCGSH LVEALYLVCG ERGFFYTP 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 4.537 4.527 0.017 0.000 0.279 1 F C 0.000 175.813 175.800 0.022 0.000 0.967 1 F CA 0.000 58.011 58.000 0.019 0.000 1.383 1 F CB 0.000 39.013 39.000 0.021 0.000 1.145 2 V N 2.747 122.667 119.914 0.011 0.000 2.408 2 V HA 0.145 4.155 4.120 -0.183 0.000 0.267 2 V C -1.062 175.030 176.094 -0.003 0.000 1.047 2 V CA -0.359 61.896 62.300 -0.075 0.000 0.937 2 V CB 0.095 31.930 31.823 0.021 0.000 0.999 2 V HN 0.006 8.307 8.190 0.184 0.000 0.472 3 N N 6.455 125.050 118.700 -0.175 0.000 2.508 3 N HA 0.025 4.952 4.740 0.312 0.000 0.253 3 N C 0.567 176.155 175.510 0.131 0.000 1.145 3 N CA -0.397 52.679 53.050 0.044 0.000 0.973 3 N CB 0.212 38.682 38.487 -0.028 0.000 1.305 3 N HN 0.313 8.522 8.380 -0.285 0.000 0.506 4 Q N 5.218 125.141 119.800 0.205 0.000 2.167 4 Q HA -0.326 4.092 4.340 0.130 0.000 0.202 4 Q C 1.902 178.016 176.000 0.191 0.000 0.970 4 Q CA 2.928 58.834 55.803 0.173 0.000 0.855 4 Q CB 0.084 28.929 28.738 0.178 0.000 0.911 4 Q HN 0.105 8.533 8.270 0.264 0.000 0.438 5 H N 1.290 120.443 119.070 0.139 0.000 2.321 5 H HA -0.282 4.351 4.556 0.129 0.000 0.300 5 H C 2.212 177.599 175.328 0.099 0.000 1.087 5 H CA 3.535 59.656 56.048 0.121 0.000 1.319 5 H CB -0.040 29.789 29.762 0.112 0.000 1.379 5 H HN -0.495 8.077 8.280 0.337 -0.089 0.501 6 L N -2.069 119.195 121.223 0.067 0.000 2.093 6 L HA -0.348 3.964 4.340 -0.046 0.000 0.208 6 L C 1.711 178.633 176.870 0.087 0.000 1.085 6 L CA 2.714 57.573 54.840 0.032 0.000 0.755 6 L CB -0.249 41.862 42.059 0.086 0.000 0.904 6 L HN -0.616 7.958 8.230 0.164 -0.245 0.435 7 C N 0.450 119.806 119.300 0.093 0.000 2.413 7 C HA -0.381 4.167 4.460 0.148 0.000 0.276 7 C C 2.404 177.445 174.990 0.086 0.000 1.248 7 C CA 3.701 62.784 59.018 0.108 0.000 1.742 7 C CB -1.783 25.998 27.740 0.069 0.000 2.017 7 C HN -0.201 8.080 8.230 0.084 0.000 0.481 8 G N -1.521 107.300 108.800 0.035 0.000 2.442 8 G HA2 -0.449 3.558 3.960 0.078 0.000 0.219 8 G HA3 -0.449 3.526 3.960 0.025 0.000 0.219 8 G C 0.791 175.590 174.900 -0.169 0.000 1.141 8 G CA 2.774 47.870 45.100 -0.007 0.000 0.763 8 G HN 0.242 8.556 8.290 0.041 0.000 0.554 9 S N 1.455 117.033 115.700 -0.203 0.000 2.370 9 S HA -0.248 4.055 4.470 -0.278 0.000 0.226 9 S C 2.290 176.738 174.600 -0.253 0.000 1.033 9 S CA 3.316 61.356 58.200 -0.267 0.000 1.011 9 S CB -0.691 62.324 63.200 -0.308 0.000 0.852 9 S HN -0.511 7.664 8.310 -0.190 0.020 0.457 10 H N 1.652 120.659 119.070 -0.105 0.000 2.357 10 H HA -0.152 4.362 4.556 -0.070 0.000 0.301 10 H C 2.394 177.671 175.328 -0.086 0.000 1.082 10 H CA 3.235 59.236 56.048 -0.078 0.000 1.342 10 H CB -0.009 29.721 29.762 -0.055 0.000 1.389 10 H HN -0.555 7.724 8.280 -0.002 0.000 0.511 11 L N -1.966 119.270 121.223 0.022 0.000 2.046 11 L HA -0.322 4.011 4.340 -0.013 0.000 0.208 11 L C 2.229 179.012 176.870 -0.146 0.000 1.077 11 L CA 3.146 57.965 54.840 -0.035 0.000 0.747 11 L CB -0.267 41.803 42.059 0.019 0.000 0.896 11 L HN -0.143 8.112 8.230 0.042 0.000 0.432 12 V N -3.894 115.883 119.914 -0.229 0.000 2.515 12 V HA -0.367 3.561 4.120 -0.320 0.000 0.250 12 V C 1.436 177.477 176.094 -0.087 0.000 1.058 12 V CA 4.091 66.256 62.300 -0.224 0.000 1.064 12 V CB -0.952 30.727 31.823 -0.239 0.000 0.675 12 V HN -0.156 7.886 8.190 -0.247 0.000 0.461 13 E N 0.280 120.440 120.200 -0.067 0.000 2.152 13 E HA -0.312 4.067 4.350 0.047 0.000 0.192 13 E C 1.934 178.561 176.600 0.046 0.000 0.983 13 E CA 3.110 59.515 56.400 0.008 0.000 0.818 13 E CB -0.551 29.126 29.700 -0.037 0.000 0.758 13 E HN -0.665 7.613 8.360 -0.100 0.022 0.467 14 A N 0.224 123.034 122.820 -0.017 0.000 1.898 14 A HA -0.190 4.133 4.320 0.005 0.000 0.216 14 A C 2.038 179.562 177.584 -0.100 0.000 1.181 14 A CA 3.111 55.130 52.037 -0.031 0.000 0.620 14 A CB -0.644 18.338 19.000 -0.030 0.000 0.819 14 A HN -0.168 7.872 8.150 -0.037 0.087 0.442 15 L N -2.414 118.661 121.223 -0.247 0.000 2.141 15 L HA -0.344 3.786 4.340 -0.351 0.000 0.209 15 L C 2.201 178.868 176.870 -0.338 0.000 1.094 15 L CA 2.692 57.235 54.840 -0.495 0.000 0.763 15 L CB -0.442 40.924 42.059 -1.156 0.000 0.908 15 L HN 0.071 8.149 8.230 -0.253 0.000 0.437 16 Y N 0.464 120.658 120.300 -0.177 0.000 2.097 16 Y HA -0.458 4.277 4.550 0.308 0.000 0.282 16 Y C 1.556 177.481 175.900 0.043 0.000 1.152 16 Y CA 3.660 61.821 58.100 0.102 0.000 1.136 16 Y CB -0.226 38.304 38.460 0.116 0.000 0.975 16 Y HN -0.516 7.747 8.280 0.012 0.024 0.498 17 L N -3.293 117.855 121.223 -0.125 0.000 2.027 17 L HA -0.412 3.755 4.340 -0.289 0.000 0.206 17 L C 1.866 178.644 176.870 -0.154 0.000 1.074 17 L CA 2.621 57.362 54.840 -0.164 0.000 0.745 17 L CB 0.028 42.082 42.059 -0.009 0.000 0.898 17 L HN -0.821 7.452 8.230 0.072 0.000 0.433 18 V N -2.523 117.323 119.914 -0.114 0.000 2.379 18 V HA -0.287 3.790 4.120 -0.070 0.000 0.245 18 V C 1.839 177.887 176.094 -0.077 0.000 1.044 18 V CA 3.386 65.635 62.300 -0.086 0.000 1.036 18 V CB -0.003 31.774 31.823 -0.078 0.000 0.664 18 V HN -0.275 7.852 8.190 -0.104 0.000 0.453 19 C N -2.147 117.108 119.300 -0.076 0.000 2.467 19 C HA -0.111 4.352 4.460 0.004 0.000 0.279 19 C C 0.573 175.550 174.990 -0.022 0.000 1.347 19 C CA 1.166 60.183 59.018 -0.002 0.000 1.748 19 C CB -1.076 26.728 27.740 0.107 0.000 1.977 19 C HN -0.176 7.991 8.230 -0.106 0.000 0.501 20 G N 0.366 109.096 108.800 -0.116 0.000 2.611 20 G HA2 -0.478 3.307 3.960 -0.291 0.000 0.301 20 G HA3 -0.478 3.409 3.960 -0.120 0.000 0.301 20 G C -0.218 174.648 174.900 -0.057 0.000 1.233 20 G CA 1.657 46.664 45.100 -0.156 0.000 0.993 20 G HN -0.607 7.574 8.290 -0.182 0.000 0.553 21 E N 2.969 123.150 120.200 -0.032 0.000 2.333 21 E HA -0.192 4.160 4.350 0.003 0.000 0.198 21 E C 1.797 178.414 176.600 0.027 0.000 1.007 21 E CA 2.014 58.414 56.400 0.001 0.000 0.845 21 E CB -0.588 29.111 29.700 -0.001 0.000 0.766 21 E HN 0.359 8.693 8.360 -0.043 0.000 0.507 22 R N -2.150 118.375 120.500 0.042 0.000 2.115 22 R HA -0.189 4.187 4.340 0.059 0.000 0.230 22 R C 1.011 177.376 176.300 0.107 0.000 1.111 22 R CA 0.860 57.002 56.100 0.069 0.000 0.976 22 R CB 0.393 30.738 30.300 0.075 0.000 0.870 22 R HN -0.588 7.657 8.270 0.030 0.043 0.445 23 G N -1.055 107.826 108.800 0.135 0.000 2.741 23 G HA2 -0.277 3.785 3.960 0.169 0.000 0.222 23 G HA3 -0.277 3.730 3.960 0.077 0.000 0.222 23 G C -2.212 172.889 174.900 0.335 0.000 1.364 23 G CA -0.360 44.837 45.100 0.161 0.000 0.866 23 G HN -0.591 7.748 8.290 0.121 0.024 0.555 24 F N -4.622 115.396 119.950 0.113 0.000 2.719 24 F HA 0.291 4.970 4.527 0.252 0.000 0.309 24 F C -2.165 173.754 175.800 0.198 0.000 1.138 24 F CA -0.916 57.199 58.000 0.191 0.000 0.943 24 F CB 0.846 39.939 39.000 0.155 0.000 1.304 24 F HN -0.423 7.750 8.300 -0.211 0.000 0.445 25 F N 1.530 121.618 119.950 0.230 0.000 2.450 25 F HA 0.295 4.842 4.527 0.033 0.000 0.332 25 F C -0.912 175.087 175.800 0.332 0.000 1.093 25 F CA -0.897 57.189 58.000 0.142 0.000 1.003 25 F CB 1.632 40.683 39.000 0.087 0.000 1.151 25 F HN -0.084 8.636 8.300 0.700 0.000 0.474 26 Y N 4.058 124.521 120.300 0.272 0.000 2.361 26 Y HA 0.187 4.908 4.550 0.287 0.000 0.337 26 Y C -1.269 174.737 175.900 0.175 0.000 0.965 26 Y CA -0.307 57.953 58.100 0.267 0.000 1.091 26 Y CB 1.581 40.227 38.460 0.310 0.000 1.182 26 Y HN 0.217 8.667 8.280 0.284 0.000 0.450 27 T N 7.161 121.462 114.554 -0.422 0.000 2.881 27 T HA 0.392 4.662 4.350 -0.132 0.000 0.291 27 T C -1.964 172.439 174.700 -0.496 0.000 0.990 27 T CA -2.551 59.382 62.100 -0.279 0.000 0.976 27 T CB 0.128 68.950 68.868 -0.076 0.000 0.970 27 T HN 0.012 7.868 8.240 -0.640 0.000 0.438 28 P HA 0.000 4.299 4.420 -0.202 0.000 0.216 28 P CA 0.000 63.028 63.100 -0.121 0.000 0.800 28 P CB 0.000 31.762 31.700 0.104 0.000 0.726