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 1zeh_1_B DATA FIRST_RESID 1 DATA SEQUENCE FVNQHLCGSH LVEALYLVCG ERGFFYTDKT 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 nan 4.527 nan 0.000 0.279 1 F C 0.000 175.850 175.800 0.083 0.000 0.967 1 F CA 0.000 58.031 58.000 0.051 0.000 1.383 1 F CB 0.000 39.028 39.000 0.047 0.000 1.145 2 V N 0.443 120.535 119.914 0.297 0.000 2.427 2 V HA -0.227 3.841 4.120 -0.085 0.000 0.248 2 V C 2.193 178.435 176.094 0.246 0.000 1.051 2 V CA 2.207 64.650 62.300 0.237 0.000 1.048 2 V CB -0.410 31.499 31.823 0.143 0.000 0.666 2 V HN 0.282 nan 8.190 nan 0.000 0.456 3 N N 0.320 119.139 118.700 0.199 0.000 2.069 3 N HA -0.212 4.477 4.740 -0.085 0.000 0.191 3 N C 1.914 177.535 175.510 0.185 0.000 1.031 3 N CA 1.584 54.727 53.050 0.156 0.000 0.852 3 N CB -0.361 38.192 38.487 0.110 0.000 1.018 3 N HN 0.588 nan 8.380 nan 0.000 0.423 4 Q N -0.678 119.289 119.800 0.279 0.000 2.119 4 Q HA -0.169 4.120 4.340 -0.085 0.000 0.201 4 Q C 1.830 177.940 176.000 0.184 0.000 0.972 4 Q CA 1.263 57.235 55.803 0.282 0.000 0.847 4 Q CB -0.248 28.802 28.738 0.521 0.000 0.903 4 Q HN 0.573 nan 8.270 nan 0.000 0.433 5 H N 0.993 120.129 119.070 0.109 0.000 2.319 5 H HA -0.103 4.404 4.556 -0.082 0.000 0.299 5 H C 1.847 177.214 175.328 0.064 0.000 1.092 5 H CA 1.670 57.736 56.048 0.029 0.000 1.302 5 H CB -0.188 29.580 29.762 0.010 0.000 1.373 5 H HN 0.101 nan 8.280 nan 0.000 0.497 6 L N -0.887 120.341 121.223 0.008 0.000 2.017 6 L HA -0.201 4.088 4.340 -0.085 0.000 0.208 6 L C 3.024 179.936 176.870 0.071 0.000 1.073 6 L CA 1.160 56.013 54.840 0.020 0.000 0.745 6 L CB -0.783 41.352 42.059 0.126 0.000 0.894 6 L HN 0.489 nan 8.230 nan 0.000 0.432 7 C N 0.706 120.049 119.300 0.072 0.000 2.413 7 C HA -0.153 4.256 4.460 -0.085 0.000 0.276 7 C C 2.929 177.961 174.990 0.069 0.000 1.236 7 C CA 1.146 60.211 59.018 0.079 0.000 1.735 7 C CB -1.306 26.481 27.740 0.078 0.000 2.031 7 C HN 0.660 nan 8.230 nan 0.000 0.474 8 G N -0.770 108.044 108.800 0.023 0.000 2.442 8 G HA2 -0.250 3.659 3.960 -0.085 0.000 0.219 8 G HA3 -0.250 3.659 3.960 -0.085 0.000 0.219 8 G C 1.920 176.719 174.900 -0.167 0.000 1.141 8 G CA 1.278 46.380 45.100 0.005 0.000 0.763 8 G HN 0.630 nan 8.290 nan 0.000 0.554 9 S N -0.363 115.202 115.700 -0.225 0.000 2.370 9 S HA -0.166 4.253 4.470 -0.085 0.000 0.226 9 S C 2.135 176.573 174.600 -0.269 0.000 1.033 9 S CA 1.537 59.563 58.200 -0.289 0.000 1.011 9 S CB -0.448 62.553 63.200 -0.332 0.000 0.852 9 S HN 0.609 nan 8.310 nan 0.000 0.457 10 H N 0.457 119.451 119.070 -0.127 0.000 2.403 10 H HA 0.131 4.673 4.556 -0.024 0.000 0.298 10 H C 2.225 177.494 175.328 -0.098 0.000 1.059 10 H CA 1.299 57.294 56.048 -0.089 0.000 1.363 10 H CB -0.272 29.456 29.762 -0.057 0.000 1.410 10 H HN 0.363 nan 8.280 nan 0.000 0.528 11 L N 0.990 122.222 121.223 0.014 0.000 2.042 11 L HA -0.173 4.115 4.340 -0.085 0.000 0.210 11 L C 2.860 179.626 176.870 -0.173 0.000 1.076 11 L CA 1.298 56.114 54.840 -0.041 0.000 0.749 11 L CB -0.488 41.596 42.059 0.042 0.000 0.893 11 L HN 0.166 nan 8.230 nan 0.000 0.432 12 V N -2.647 117.097 119.914 -0.285 0.000 2.427 12 V HA -0.254 3.815 4.120 -0.085 0.000 0.248 12 V C 2.236 178.241 176.094 -0.148 0.000 1.051 12 V CA 1.943 64.061 62.300 -0.304 0.000 1.048 12 V CB -0.749 30.888 31.823 -0.309 0.000 0.666 12 V HN 0.551 nan 8.190 nan 0.000 0.456 13 E N 1.221 121.358 120.200 -0.104 0.000 2.077 13 E HA -0.193 4.106 4.350 -0.085 0.000 0.193 13 E C 2.168 178.781 176.600 0.021 0.000 0.989 13 E CA 1.595 57.984 56.400 -0.018 0.000 0.800 13 E CB -0.344 29.320 29.700 -0.061 0.000 0.746 13 E HN 0.704 nan 8.360 nan 0.000 0.452 14 A N 0.849 123.642 122.820 -0.046 0.000 1.929 14 A HA -0.073 4.196 4.320 -0.085 0.000 0.216 14 A C 2.186 179.690 177.584 -0.133 0.000 1.176 14 A CA 0.783 52.788 52.037 -0.054 0.000 0.628 14 A CB -0.512 18.463 19.000 -0.042 0.000 0.816 14 A HN 0.291 nan 8.150 nan 0.000 0.444 15 L N -1.928 119.121 121.223 -0.289 0.000 2.046 15 L HA -0.211 4.077 4.340 -0.085 0.000 0.208 15 L C 2.572 179.196 176.870 -0.411 0.000 1.077 15 L CA 1.848 56.360 54.840 -0.547 0.000 0.747 15 L CB -0.708 40.593 42.059 -1.262 0.000 0.896 15 L HN 0.587 nan 8.230 nan 0.000 0.432 16 Y N 0.610 120.726 120.300 -0.306 0.000 2.114 16 Y HA -0.334 4.168 4.550 -0.079 0.000 0.282 16 Y C 2.363 178.278 175.900 0.026 0.000 1.165 16 Y CA 1.946 60.094 58.100 0.080 0.000 1.148 16 Y CB -0.325 38.203 38.460 0.113 0.000 0.972 16 Y HN 0.062 nan 8.280 nan 0.000 0.504 17 L N -0.575 120.568 121.223 -0.134 0.000 2.005 17 L HA -0.105 4.184 4.340 -0.085 0.000 0.207 17 L C 2.498 179.266 176.870 -0.169 0.000 1.072 17 L CA 1.942 56.670 54.840 -0.186 0.000 0.744 17 L CB -1.249 40.786 42.059 -0.041 0.000 0.895 17 L HN 0.225 nan 8.230 nan 0.000 0.433 18 V N -1.163 118.681 119.914 -0.117 0.000 2.548 18 V HA -0.255 3.814 4.120 -0.085 0.000 0.249 18 V C 2.371 178.419 176.094 -0.076 0.000 1.055 18 V CA 1.878 64.126 62.300 -0.085 0.000 1.065 18 V CB -0.058 31.725 31.823 -0.066 0.000 0.681 18 V HN 0.729 nan 8.190 nan 0.000 0.462 19 C N 0.293 119.551 119.300 -0.071 0.000 2.464 19 C HA 0.387 4.795 4.460 -0.085 0.000 0.278 19 C C 1.934 176.908 174.990 -0.027 0.000 1.375 19 C CA 0.269 59.288 59.018 0.000 0.000 1.761 19 C CB -1.454 26.358 27.740 0.120 0.000 1.944 19 C HN 0.886 nan 8.230 nan 0.000 0.509 20 G N 0.894 109.620 108.800 -0.124 0.000 2.574 20 G HA2 -0.344 3.565 3.960 -0.085 0.000 0.286 20 G HA3 -0.344 3.565 3.960 -0.085 0.000 0.286 20 G C 0.608 175.473 174.900 -0.059 0.000 1.212 20 G CA 0.665 45.679 45.100 -0.143 0.000 0.979 20 G HN 0.470 nan 8.290 nan 0.000 0.557 21 E N 0.651 120.834 120.200 -0.028 0.000 2.265 21 E HA -0.089 4.210 4.350 -0.085 0.000 0.196 21 E C 2.720 179.337 176.600 0.028 0.000 0.996 21 E CA 0.972 57.374 56.400 0.004 0.000 0.832 21 E CB -0.085 29.616 29.700 0.002 0.000 0.756 21 E HN 0.489 nan 8.360 nan 0.000 0.491 22 R N 0.294 120.819 120.500 0.041 0.000 2.120 22 R HA -0.028 4.260 4.340 -0.085 0.000 0.234 22 R C 1.316 177.678 176.300 0.104 0.000 1.123 22 R CA 0.542 56.684 56.100 0.070 0.000 0.975 22 R CB -0.393 29.953 30.300 0.077 0.000 0.866 22 R HN 0.176 nan 8.270 nan 0.000 0.446 23 G N 0.665 109.543 108.800 0.129 0.000 2.749 23 G HA2 -0.262 3.647 3.960 -0.085 0.000 0.242 23 G HA3 -0.262 3.647 3.960 -0.085 0.000 0.242 23 G C -0.264 174.825 174.900 0.315 0.000 1.364 23 G CA 0.106 45.302 45.100 0.160 0.000 0.888 23 G HN 0.400 nan 8.290 nan 0.000 0.566 24 F N -3.938 116.060 119.950 0.081 0.000 2.770 24 F HA 0.760 5.231 4.527 -0.093 0.000 0.313 24 F C -1.224 174.656 175.800 0.134 0.000 1.154 24 F CA -2.199 55.897 58.000 0.159 0.000 0.923 24 F CB 0.568 39.654 39.000 0.145 0.000 1.301 24 F HN 0.560 nan 8.300 nan 0.000 0.449 25 F N 1.689 121.773 119.950 0.223 0.000 2.422 25 F HA 0.556 5.034 4.527 -0.082 0.000 0.333 25 F C -0.969 175.048 175.800 0.361 0.000 1.095 25 F CA -0.859 57.225 58.000 0.140 0.000 1.038 25 F CB 1.725 40.776 39.000 0.085 0.000 1.156 25 F HN 0.574 nan 8.300 nan 0.000 0.483 26 Y N 3.034 123.496 120.300 0.270 0.000 2.488 26 Y HA 0.474 4.984 4.550 -0.068 0.000 0.330 26 Y C -0.174 175.822 175.900 0.159 0.000 1.013 26 Y CA -0.365 57.888 58.100 0.254 0.000 1.304 26 Y CB 0.885 39.520 38.460 0.293 0.000 1.098 26 Y HN 0.723 nan 8.280 nan 0.000 0.498 27 T N 0.637 115.134 114.554 -0.095 0.000 2.626 27 T HA 0.789 5.088 4.350 -0.085 0.000 0.299 27 T C -1.442 173.201 174.700 -0.095 0.000 1.181 27 T CA -0.531 61.550 62.100 -0.032 0.000 1.053 27 T CB 2.382 71.313 68.868 0.105 0.000 1.566 27 T HN 0.384 nan 8.240 nan 0.000 0.486 28 D N -0.891 119.491 120.400 -0.031 0.000 10.001 28 D HA 0.162 4.751 4.640 -0.085 0.000 0.295 28 D C -1.978 174.315 176.300 -0.012 0.000 2.868 28 D CA -0.511 53.472 54.000 -0.029 0.000 2.701 28 D CB 0.290 41.053 40.800 -0.061 0.000 1.895 28 D HN 0.874 nan 8.370 nan 0.000 0.911 29 K N 1.193 121.593 120.400 0.000 0.000 2.339 29 K HA 0.800 5.068 4.320 -0.085 0.000 0.264 29 K C -0.569 176.043 176.600 0.020 0.000 0.986 29 K CA -0.763 55.532 56.287 0.014 0.000 0.866 29 K CB 2.341 34.850 32.500 0.015 0.000 1.103 29 K HN 0.354 nan 8.250 nan 0.000 0.441 30 T N 0.000 114.576 114.554 0.037 0.000 3.816 30 T HA 0.000 4.299 4.350 -0.085 0.000 0.228 30 T CA 0.000 62.128 62.100 0.047 0.000 1.349 30 T CB 0.000 68.890 68.868 0.037 0.000 0.612 30 T HN 0.000 nan 8.240 nan 0.000 0.658