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 2zfc_1_A DATA FIRST_RESID 6 DATA SEQUENCE VSGLVQQQNN ILRALEATQH AVQALVWGVK QLQARVLALE RYIK 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 6 V HA 0.000 nan 4.120 nan 0.000 0.244 6 V C 0.000 176.095 176.094 0.001 0.000 1.182 6 V CA 0.000 62.301 62.300 0.001 0.000 1.235 6 V CB 0.000 31.824 31.823 0.002 0.000 1.184 7 S N 0.611 116.312 115.700 0.001 0.000 2.705 7 S HA 1.018 5.488 4.470 -0.000 0.000 0.280 7 S C 0.570 175.171 174.600 0.001 0.000 1.174 7 S CA 0.264 58.465 58.200 0.001 0.000 0.823 7 S CB 1.044 64.245 63.200 0.001 0.000 1.162 7 S HN 3.006 nan 8.310 nan 0.000 0.487 8 G N 0.797 109.597 108.800 0.001 0.000 2.582 8 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.288 8 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.288 8 G C 0.589 175.490 174.900 0.001 0.000 1.247 8 G CA 0.567 45.668 45.100 0.001 0.000 0.972 8 G HN 1.547 nan 8.290 nan 0.000 0.557 9 L N 0.450 121.673 121.223 0.001 0.000 2.093 9 L HA 0.080 4.420 4.340 -0.000 0.000 0.208 9 L C 3.118 179.989 176.870 0.001 0.000 1.085 9 L CA 2.703 57.544 54.840 0.001 0.000 0.755 9 L CB -0.613 41.446 42.059 0.001 0.000 0.904 9 L HN 0.602 nan 8.230 nan 0.000 0.435 10 V N -0.308 119.607 119.914 0.001 0.000 2.343 10 V HA -0.336 3.784 4.120 -0.000 0.000 0.247 10 V C 2.579 178.674 176.094 0.001 0.000 1.051 10 V CA 2.076 64.377 62.300 0.001 0.000 1.036 10 V CB -0.672 31.151 31.823 0.001 0.000 0.654 10 V HN 0.653 nan 8.190 nan 0.000 0.451 11 Q N -0.251 119.550 119.800 0.002 0.000 2.050 11 Q HA -0.296 4.044 4.340 -0.000 0.000 0.202 11 Q C 2.401 178.403 176.000 0.002 0.000 0.980 11 Q CA 2.218 58.022 55.803 0.002 0.000 0.840 11 Q CB -0.158 28.581 28.738 0.002 0.000 0.898 11 Q HN 0.748 nan 8.270 nan 0.000 0.424 12 Q N -0.542 119.259 119.800 0.002 0.000 2.061 12 Q HA -0.231 4.109 4.340 -0.000 0.000 0.204 12 Q C 2.137 178.138 176.000 0.002 0.000 0.984 12 Q CA 1.575 57.380 55.803 0.002 0.000 0.846 12 Q CB 0.082 28.821 28.738 0.002 0.000 0.902 12 Q HN 0.408 nan 8.270 nan 0.000 0.421 13 Q N 0.297 120.098 119.800 0.001 0.000 2.079 13 Q HA -0.104 4.236 4.340 -0.000 0.000 0.200 13 Q C 1.644 177.645 176.000 0.002 0.000 0.974 13 Q CA 1.546 57.349 55.803 0.001 0.000 0.840 13 Q CB -0.331 28.407 28.738 0.000 0.000 0.898 13 Q HN 0.581 nan 8.270 nan 0.000 0.430 14 N N 0.664 119.366 118.700 0.002 0.000 2.188 14 N HA -0.113 4.626 4.740 -0.000 0.000 0.184 14 N C 1.503 177.016 175.510 0.005 0.000 1.018 14 N CA 0.562 53.614 53.050 0.004 0.000 0.858 14 N CB 0.005 38.494 38.487 0.004 0.000 0.989 14 N HN 0.206 nan 8.380 nan 0.000 0.426 15 N N 1.463 120.166 118.700 0.005 0.000 2.084 15 N HA -0.082 4.658 4.740 -0.000 0.000 0.190 15 N C 1.763 177.277 175.510 0.006 0.000 1.030 15 N CA 0.837 53.890 53.050 0.006 0.000 0.849 15 N CB -0.293 38.197 38.487 0.005 0.000 1.012 15 N HN 0.277 nan 8.380 nan 0.000 0.423 16 I N 0.877 121.449 120.570 0.004 0.000 2.226 16 I HA -0.235 3.934 4.170 -0.000 0.000 0.245 16 I C 2.031 178.149 176.117 0.002 0.000 1.100 16 I CA 0.839 62.140 61.300 0.003 0.000 1.374 16 I CB -0.209 37.791 38.000 0.001 0.000 1.057 16 I HN 0.067 nan 8.210 nan 0.000 0.413 17 L N 0.071 121.295 121.223 0.001 0.000 2.056 17 L HA -0.180 4.160 4.340 -0.000 0.000 0.207 17 L C 2.756 179.628 176.870 0.004 0.000 1.078 17 L CA 1.362 56.202 54.840 -0.000 0.000 0.749 17 L CB -0.530 41.529 42.059 -0.000 0.000 0.901 17 L HN 0.160 nan 8.230 nan 0.000 0.433 18 R N -0.212 120.294 120.500 0.011 0.000 2.092 18 R HA -0.091 4.249 4.340 -0.000 0.000 0.231 18 R C 2.405 178.720 176.300 0.024 0.000 1.119 18 R CA 1.239 57.351 56.100 0.021 0.000 0.970 18 R CB -0.415 29.897 30.300 0.020 0.000 0.864 18 R HN 0.340 nan 8.270 nan 0.000 0.440 19 A N 1.228 124.058 122.820 0.017 0.000 1.929 19 A HA -0.116 4.204 4.320 -0.000 0.000 0.216 19 A C 2.071 179.663 177.584 0.013 0.000 1.176 19 A CA 0.846 52.894 52.037 0.018 0.000 0.628 19 A CB -0.345 18.663 19.000 0.012 0.000 0.816 19 A HN 0.240 nan 8.150 nan 0.000 0.444 20 L N 0.175 121.400 121.223 0.003 0.000 2.056 20 L HA -0.110 4.230 4.340 -0.000 0.000 0.207 20 L C 2.184 179.039 176.870 -0.025 0.000 1.078 20 L CA 2.661 57.495 54.840 -0.010 0.000 0.749 20 L CB -0.591 41.459 42.059 -0.014 0.000 0.901 20 L HN 0.584 nan 8.230 nan 0.000 0.433 21 E N -0.400 119.786 120.200 -0.025 0.000 2.077 21 E HA -0.239 4.111 4.350 -0.000 0.000 0.193 21 E C 2.057 178.647 176.600 -0.016 0.000 0.989 21 E CA 1.169 57.527 56.400 -0.070 0.000 0.800 21 E CB -0.158 29.534 29.700 -0.013 0.000 0.746 21 E HN 0.636 nan 8.360 nan 0.000 0.452 22 A N 0.243 123.115 122.820 0.086 0.000 1.930 22 A HA -0.138 4.182 4.320 -0.000 0.000 0.217 22 A C 2.352 179.996 177.584 0.100 0.000 1.175 22 A CA 1.894 54.023 52.037 0.152 0.000 0.627 22 A CB -0.796 18.258 19.000 0.091 0.000 0.815 22 A HN 0.320 nan 8.150 nan 0.000 0.443 23 T N 0.061 114.641 114.554 0.042 0.000 2.777 23 T HA -0.157 4.193 4.350 -0.000 0.000 0.266 23 T C 2.042 176.751 174.700 0.015 0.000 1.040 23 T CA 1.699 63.816 62.100 0.029 0.000 1.141 23 T CB -0.245 68.631 68.868 0.013 0.000 0.868 23 T HN 0.626 nan 8.240 nan 0.000 0.444 24 Q N -0.158 119.622 119.800 -0.033 0.000 2.124 24 Q HA -0.128 4.211 4.340 -0.000 0.000 0.202 24 Q C 2.301 178.273 176.000 -0.047 0.000 0.977 24 Q CA 1.122 56.883 55.803 -0.070 0.000 0.850 24 Q CB -0.153 28.495 28.738 -0.150 0.000 0.901 24 Q HN 0.601 nan 8.270 nan 0.000 0.429 25 H N -0.062 119.011 119.070 0.005 0.000 2.353 25 H HA -0.042 4.514 4.556 -0.000 0.000 0.300 25 H C 2.077 177.411 175.328 0.010 0.000 1.090 25 H CA 1.460 57.510 56.048 0.003 0.000 1.327 25 H CB -0.183 29.577 29.762 -0.004 0.000 1.383 25 H HN 0.325 nan 8.280 nan 0.000 0.508 26 A N 0.604 123.513 122.820 0.148 0.000 1.902 26 A HA -0.112 4.208 4.320 -0.000 0.000 0.217 26 A C 2.851 180.481 177.584 0.077 0.000 1.181 26 A CA 1.614 53.706 52.037 0.092 0.000 0.623 26 A CB -0.829 18.212 19.000 0.067 0.000 0.818 26 A HN 0.219 nan 8.150 nan 0.000 0.443 27 V N -0.049 119.901 119.914 0.061 0.000 2.358 27 V HA -0.230 3.890 4.120 -0.000 0.000 0.246 27 V C 2.704 178.838 176.094 0.067 0.000 1.047 27 V CA 1.952 64.284 62.300 0.052 0.000 1.035 27 V CB -0.671 31.171 31.823 0.031 0.000 0.658 27 V HN 0.528 nan 8.190 nan 0.000 0.452 28 Q N -0.148 119.695 119.800 0.071 0.000 2.119 28 Q HA -0.081 4.259 4.340 -0.000 0.000 0.201 28 Q C 2.413 178.486 176.000 0.121 0.000 0.972 28 Q CA 1.773 57.628 55.803 0.086 0.000 0.847 28 Q CB -0.701 28.082 28.738 0.075 0.000 0.903 28 Q HN 0.648 nan 8.270 nan 0.000 0.433 29 A N 0.756 123.644 122.820 0.115 0.000 1.877 29 A HA -0.122 4.198 4.320 -0.000 0.000 0.216 29 A C 2.232 179.937 177.584 0.202 0.000 1.186 29 A CA 1.068 53.186 52.037 0.136 0.000 0.620 29 A CB -0.726 18.324 19.000 0.084 0.000 0.822 29 A HN 0.323 nan 8.150 nan 0.000 0.443 30 L N -0.476 120.830 121.223 0.140 0.000 2.201 30 L HA -0.134 4.206 4.340 -0.000 0.000 0.212 30 L C 2.454 179.391 176.870 0.113 0.000 1.105 30 L CA 0.633 55.544 54.840 0.118 0.000 0.775 30 L CB -0.387 41.717 42.059 0.075 0.000 0.913 30 L HN 0.243 nan 8.230 nan 0.000 0.440 31 V N -1.069 118.917 119.914 0.119 0.000 2.343 31 V HA -0.306 3.814 4.120 -0.000 0.000 0.247 31 V C 2.048 178.224 176.094 0.137 0.000 1.051 31 V CA 2.062 64.424 62.300 0.102 0.000 1.036 31 V CB -0.527 31.354 31.823 0.097 0.000 0.654 31 V HN 0.655 nan 8.190 nan 0.000 0.451 32 W N 1.220 122.527 121.300 0.012 0.000 2.381 32 W HA -0.022 4.638 4.660 -0.000 0.000 0.301 32 W C 2.308 178.832 176.519 0.008 0.000 1.205 32 W CA 1.638 58.989 57.345 0.010 0.000 1.285 32 W CB -0.622 28.845 29.460 0.012 0.000 1.133 32 W HN 0.226 nan 8.180 nan 0.000 0.521 33 G N 0.123 109.017 108.800 0.156 0.000 2.422 33 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.218 33 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.218 33 G C 1.355 176.162 174.900 -0.156 0.000 1.146 33 G CA 1.506 46.572 45.100 -0.055 0.000 0.769 33 G HN 0.244 nan 8.290 nan 0.000 0.547 34 V N 0.475 120.340 119.914 -0.082 0.000 2.379 34 V HA -0.096 4.024 4.120 -0.000 0.000 0.245 34 V C 2.749 178.760 176.094 -0.139 0.000 1.044 34 V CA 1.929 64.179 62.300 -0.083 0.000 1.036 34 V CB -0.290 31.513 31.823 -0.033 0.000 0.664 34 V HN 0.334 nan 8.190 nan 0.000 0.453 35 K N -0.437 119.855 120.400 -0.181 0.000 2.097 35 K HA -0.187 4.133 4.320 -0.000 0.000 0.206 35 K C 2.312 178.730 176.600 -0.304 0.000 1.049 35 K CA 1.145 57.308 56.287 -0.206 0.000 0.933 35 K CB -0.171 32.209 32.500 -0.200 0.000 0.717 35 K HN 0.394 nan 8.250 nan 0.000 0.442 36 Q N 0.781 120.282 119.800 -0.499 0.000 2.084 36 Q HA -0.090 4.250 4.340 -0.000 0.000 0.202 36 Q C 2.210 178.052 176.000 -0.265 0.000 0.978 36 Q CA 1.259 56.767 55.803 -0.490 0.000 0.844 36 Q CB -0.352 27.924 28.738 -0.771 0.000 0.898 36 Q HN 0.351 nan 8.270 nan 0.000 0.426 37 L N 0.515 121.611 121.223 -0.211 0.000 2.141 37 L HA -0.194 4.146 4.340 -0.000 0.000 0.209 37 L C 2.490 179.302 176.870 -0.096 0.000 1.094 37 L CA 0.949 55.715 54.840 -0.123 0.000 0.763 37 L CB -0.286 41.719 42.059 -0.090 0.000 0.908 37 L HN 0.276 nan 8.230 nan 0.000 0.437 38 Q N -0.361 119.378 119.800 -0.102 0.000 2.084 38 Q HA -0.196 4.144 4.340 -0.000 0.000 0.202 38 Q C 2.452 178.411 176.000 -0.068 0.000 0.978 38 Q CA 1.661 57.420 55.803 -0.073 0.000 0.844 38 Q CB -0.246 28.450 28.738 -0.070 0.000 0.898 38 Q HN 0.570 nan 8.270 nan 0.000 0.426 39 A N 1.115 123.880 122.820 -0.092 0.000 1.898 39 A HA -0.178 4.141 4.320 -0.000 0.000 0.216 39 A C 1.987 179.536 177.584 -0.057 0.000 1.181 39 A CA 1.237 53.230 52.037 -0.073 0.000 0.620 39 A CB -0.335 18.608 19.000 -0.095 0.000 0.819 39 A HN 0.193 nan 8.150 nan 0.000 0.442 40 R N -0.748 119.712 120.500 -0.068 0.000 2.081 40 R HA -0.070 4.270 4.340 -0.000 0.000 0.235 40 R C 2.000 178.282 176.300 -0.029 0.000 1.131 40 R CA 1.438 57.509 56.100 -0.048 0.000 0.960 40 R CB -0.508 29.759 30.300 -0.055 0.000 0.856 40 R HN 0.376 nan 8.270 nan 0.000 0.436 41 V N 1.167 121.063 119.914 -0.031 0.000 2.358 41 V HA -0.201 3.919 4.120 -0.000 0.000 0.246 41 V C 2.121 178.211 176.094 -0.006 0.000 1.047 41 V CA 1.353 63.643 62.300 -0.016 0.000 1.035 41 V CB -0.379 31.432 31.823 -0.020 0.000 0.658 41 V HN 0.230 nan 8.190 nan 0.000 0.452 42 L N 0.862 122.077 121.223 -0.012 0.000 2.083 42 L HA -0.075 4.265 4.340 -0.000 0.000 0.209 42 L C 2.430 179.306 176.870 0.011 0.000 1.083 42 L CA 2.298 57.136 54.840 -0.004 0.000 0.752 42 L CB -0.877 41.174 42.059 -0.012 0.000 0.899 42 L HN 0.228 nan 8.230 nan 0.000 0.433 43 A N -0.679 122.146 122.820 0.008 0.000 1.902 43 A HA -0.153 4.167 4.320 -0.000 0.000 0.217 43 A C 2.250 179.870 177.584 0.060 0.000 1.181 43 A CA 1.898 53.950 52.037 0.025 0.000 0.623 43 A CB -0.809 18.193 19.000 0.004 0.000 0.818 43 A HN 0.490 nan 8.150 nan 0.000 0.443 44 L N -0.861 120.393 121.223 0.051 0.000 2.056 44 L HA -0.190 4.150 4.340 -0.000 0.000 0.207 44 L C 2.601 179.535 176.870 0.106 0.000 1.078 44 L CA 1.618 56.511 54.840 0.089 0.000 0.749 44 L CB -0.553 41.537 42.059 0.051 0.000 0.901 44 L HN 0.460 nan 8.230 nan 0.000 0.433 45 E N -0.153 120.080 120.200 0.055 0.000 2.072 45 E HA -0.193 4.156 4.350 -0.000 0.000 0.191 45 E C 2.354 178.971 176.600 0.028 0.000 0.985 45 E CA 0.914 57.333 56.400 0.032 0.000 0.801 45 E CB -0.009 29.698 29.700 0.013 0.000 0.750 45 E HN 0.374 nan 8.360 nan 0.000 0.452 46 R N -0.175 120.351 120.500 0.043 0.000 2.081 46 R HA -0.162 4.178 4.340 -0.000 0.000 0.235 46 R C 2.318 178.646 176.300 0.046 0.000 1.131 46 R CA 1.476 57.597 56.100 0.035 0.000 0.960 46 R CB -0.380 29.945 30.300 0.041 0.000 0.856 46 R HN 0.290 nan 8.270 nan 0.000 0.436 47 Y N 1.210 121.505 120.300 -0.009 0.000 2.145 47 Y HA -0.167 4.382 4.550 -0.000 0.000 0.286 47 Y C 1.980 177.876 175.900 -0.006 0.000 1.145 47 Y CA 1.491 59.587 58.100 -0.007 0.000 1.148 47 Y CB -0.149 38.307 38.460 -0.007 0.000 0.981 47 Y HN -0.085 nan 8.280 nan 0.000 0.507 48 I N 0.457 120.898 120.570 -0.216 0.000 2.361 48 I HA -0.253 3.917 4.170 -0.000 0.000 0.251 48 I C 1.294 177.274 176.117 -0.229 0.000 1.133 48 I CA 1.087 62.226 61.300 -0.268 0.000 1.413 48 I CB -0.317 37.653 38.000 -0.051 0.000 1.073 48 I HN 0.159 nan 8.210 nan 0.000 0.424 49 K N 0.000 120.312 120.400 -0.146 0.000 0.000 49 K HA 0.000 4.320 4.320 -0.000 0.000 0.000 49 K CA 0.000 56.224 56.287 -0.106 0.000 0.000 49 K CB 0.000 32.465 32.500 -0.058 0.000 0.000 49 K HN 0.000 nan 8.250 nan 0.000 0.000