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 2fkw_1_J DATA FIRST_RESID 1 DATA SEQUENCE ATLTAEQSEE LHKYVIDGTR VFLGLALVAH FLAFSATPWL H 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.582 177.584 -0.004 0.000 1.274 1 A CA 0.000 52.034 52.037 -0.005 0.000 0.836 1 A CB 0.000 18.997 19.000 -0.005 0.000 0.831 2 T N 1.024 115.575 114.554 -0.004 0.000 2.930 2 T HA 0.486 4.836 4.350 -0.000 0.000 0.306 2 T C 0.020 174.718 174.700 -0.003 0.000 1.045 2 T CA 0.504 62.602 62.100 -0.003 0.000 1.134 2 T CB -0.639 68.227 68.868 -0.004 0.000 0.961 2 T HN 0.413 nan 8.240 nan 0.000 0.545 3 L N 3.061 124.283 121.223 -0.002 0.000 2.332 3 L HA 0.508 4.848 4.340 -0.000 0.000 0.269 3 L C 1.261 178.131 176.870 -0.001 0.000 1.016 3 L CA -1.256 53.583 54.840 -0.001 0.000 0.809 3 L CB 1.483 43.544 42.059 0.003 0.000 1.280 3 L HN 0.672 nan 8.230 nan 0.000 0.447 4 T N -1.853 112.701 114.554 0.000 0.000 2.802 4 T HA 0.211 4.561 4.350 -0.000 0.000 0.305 4 T C 1.249 175.951 174.700 0.002 0.000 1.053 4 T CA -0.030 62.071 62.100 0.001 0.000 1.058 4 T CB 1.231 70.100 68.868 0.002 0.000 0.988 4 T HN 0.681 nan 8.240 nan 0.000 0.539 5 A N 1.489 124.309 122.820 0.000 0.000 1.903 5 A HA -0.222 4.098 4.320 -0.000 0.000 0.219 5 A C 2.288 179.877 177.584 0.007 0.000 1.191 5 A CA 2.210 54.247 52.037 -0.000 0.000 0.638 5 A CB -1.113 17.886 19.000 -0.002 0.000 0.823 5 A HN 1.052 nan 8.150 nan 0.000 0.451 6 E N -0.916 119.291 120.200 0.011 0.000 2.112 6 E HA -0.176 4.174 4.350 -0.000 0.000 0.190 6 E C 2.027 178.643 176.600 0.027 0.000 0.979 6 E CA 0.986 57.398 56.400 0.019 0.000 0.814 6 E CB -0.432 29.278 29.700 0.017 0.000 0.762 6 E HN 0.728 nan 8.360 nan 0.000 0.460 7 Q N 0.776 120.588 119.800 0.021 0.000 2.170 7 Q HA -0.117 4.223 4.340 -0.000 0.000 0.203 7 Q C 2.306 178.326 176.000 0.034 0.000 0.976 7 Q CA 1.487 57.303 55.803 0.022 0.000 0.858 7 Q CB -0.070 28.673 28.738 0.009 0.000 0.907 7 Q HN 0.260 nan 8.270 nan 0.000 0.433 8 S N 0.209 115.926 115.700 0.029 0.000 2.356 8 S HA -0.172 4.298 4.470 -0.000 0.000 0.223 8 S C 1.736 176.379 174.600 0.072 0.000 1.032 8 S CA 1.025 59.247 58.200 0.037 0.000 1.005 8 S CB -0.010 63.195 63.200 0.007 0.000 0.867 8 S HN 0.294 nan 8.310 nan 0.000 0.449 9 E N 0.912 121.149 120.200 0.060 0.000 2.072 9 E HA -0.131 4.219 4.350 -0.000 0.000 0.191 9 E C 2.076 178.752 176.600 0.127 0.000 0.985 9 E CA 1.047 57.500 56.400 0.087 0.000 0.801 9 E CB -0.429 29.303 29.700 0.053 0.000 0.750 9 E HN 0.654 nan 8.360 nan 0.000 0.452 10 E N 0.662 120.927 120.200 0.107 0.000 2.049 10 E HA -0.212 4.138 4.350 -0.000 0.000 0.198 10 E C 2.100 178.826 176.600 0.210 0.000 1.007 10 E CA 1.104 57.588 56.400 0.141 0.000 0.809 10 E CB -0.164 29.596 29.700 0.100 0.000 0.749 10 E HN 0.038 nan 8.360 nan 0.000 0.450 11 L N 0.244 121.554 121.223 0.145 0.000 2.056 11 L HA -0.164 4.176 4.340 -0.000 0.000 0.207 11 L C 2.141 179.136 176.870 0.208 0.000 1.078 11 L CA 2.022 56.940 54.840 0.131 0.000 0.749 11 L CB -0.587 41.509 42.059 0.061 0.000 0.901 11 L HN 0.150 nan 8.230 nan 0.000 0.433 12 H N -0.282 118.846 119.070 0.096 0.000 2.456 12 H HA -0.107 4.449 4.556 -0.000 0.000 0.296 12 H C 2.114 177.495 175.328 0.088 0.000 1.079 12 H CA 1.706 57.801 56.048 0.078 0.000 1.322 12 H CB 0.111 29.900 29.762 0.044 0.000 1.388 12 H HN 0.354 nan 8.280 nan 0.000 0.538 13 K N -0.756 119.715 120.400 0.118 0.000 2.103 13 K HA -0.183 4.137 4.320 -0.000 0.000 0.207 13 K C 1.617 178.171 176.600 -0.077 0.000 1.048 13 K CA 1.555 57.844 56.287 0.004 0.000 0.930 13 K CB -0.144 32.357 32.500 0.002 0.000 0.716 13 K HN 0.368 nan 8.250 nan 0.000 0.444 14 Y N 0.170 120.439 120.300 -0.050 0.000 2.314 14 Y HA -0.165 4.385 4.550 -0.000 0.000 0.293 14 Y C 2.185 178.034 175.900 -0.086 0.000 1.129 14 Y CA 0.575 58.646 58.100 -0.048 0.000 1.201 14 Y CB -0.329 38.117 38.460 -0.024 0.000 0.999 14 Y HN -0.193 nan 8.280 nan 0.000 0.541 15 V N -0.326 119.585 119.914 -0.005 0.000 2.358 15 V HA -0.266 3.854 4.120 -0.000 0.000 0.246 15 V C 2.178 178.160 176.094 -0.187 0.000 1.047 15 V CA 1.246 63.467 62.300 -0.131 0.000 1.035 15 V CB -0.507 31.155 31.823 -0.268 0.000 0.658 15 V HN 0.310 nan 8.190 nan 0.000 0.452 16 I N 0.594 121.006 120.570 -0.264 0.000 2.202 16 I HA -0.203 3.967 4.170 -0.000 0.000 0.242 16 I C 2.350 178.414 176.117 -0.088 0.000 1.091 16 I CA 2.112 63.307 61.300 -0.174 0.000 1.368 16 I CB -1.173 36.744 38.000 -0.138 0.000 1.058 16 I HN 0.419 nan 8.210 nan 0.000 0.410 17 D N 0.692 121.038 120.400 -0.091 0.000 2.144 17 D HA -0.109 4.531 4.640 -0.000 0.000 0.200 17 D C 2.301 178.587 176.300 -0.023 0.000 0.978 17 D CA 1.343 55.301 54.000 -0.071 0.000 0.833 17 D CB -0.120 40.602 40.800 -0.129 0.000 0.961 17 D HN 0.279 nan 8.370 nan 0.000 0.470 18 G N -0.818 107.979 108.800 -0.006 0.000 2.440 18 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.218 18 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.218 18 G C 1.704 176.643 174.900 0.065 0.000 1.154 18 G CA 1.443 46.567 45.100 0.040 0.000 0.767 18 G HN 0.280 nan 8.290 nan 0.000 0.552 19 T N 0.452 115.017 114.554 0.019 0.000 2.746 19 T HA -0.083 4.267 4.350 -0.000 0.000 0.267 19 T C 2.482 177.238 174.700 0.094 0.000 1.039 19 T CA 1.212 63.332 62.100 0.034 0.000 1.142 19 T CB -0.125 68.729 68.868 -0.023 0.000 0.866 19 T HN 0.249 nan 8.240 nan 0.000 0.444 20 R N 0.260 120.790 120.500 0.050 0.000 2.092 20 R HA -0.010 4.330 4.340 -0.000 0.000 0.231 20 R C 2.510 178.849 176.300 0.065 0.000 1.119 20 R CA 0.805 56.933 56.100 0.047 0.000 0.970 20 R CB -0.574 29.732 30.300 0.011 0.000 0.864 20 R HN 0.224 nan 8.270 nan 0.000 0.440 21 V N 0.473 120.428 119.914 0.069 0.000 2.343 21 V HA -0.258 3.862 4.120 -0.000 0.000 0.247 21 V C 1.870 178.020 176.094 0.093 0.000 1.051 21 V CA 1.740 64.080 62.300 0.066 0.000 1.036 21 V CB -0.525 31.335 31.823 0.062 0.000 0.654 21 V HN 0.223 nan 8.190 nan 0.000 0.451 22 F N 0.256 120.213 119.950 0.011 0.000 2.095 22 F HA -0.226 4.301 4.527 -0.000 0.000 0.298 22 F C 2.151 177.970 175.800 0.031 0.000 1.104 22 F CA 2.055 60.068 58.000 0.021 0.000 1.232 22 F CB -0.231 38.780 39.000 0.017 0.000 0.987 22 F HN 0.125 nan 8.300 nan 0.000 0.475 23 L N 0.372 121.737 121.223 0.237 0.000 2.012 23 L HA -0.030 4.310 4.340 -0.000 0.000 0.210 23 L C 2.456 179.357 176.870 0.052 0.000 1.073 23 L CA 2.316 57.242 54.840 0.144 0.000 0.748 23 L CB -1.514 40.608 42.059 0.106 0.000 0.891 23 L HN 0.173 nan 8.230 nan 0.000 0.431 24 G N -0.154 108.665 108.800 0.033 0.000 2.446 24 G HA2 -0.266 3.693 3.960 -0.000 0.000 0.217 24 G HA3 -0.266 3.693 3.960 -0.000 0.000 0.217 24 G C 1.579 176.478 174.900 -0.003 0.000 1.168 24 G CA 1.264 46.372 45.100 0.013 0.000 0.771 24 G HN 0.455 nan 8.290 nan 0.000 0.551 25 L N 0.658 121.849 121.223 -0.053 0.000 2.083 25 L HA -0.064 4.276 4.340 -0.000 0.000 0.209 25 L C 3.394 180.219 176.870 -0.074 0.000 1.083 25 L CA 1.027 55.814 54.840 -0.089 0.000 0.752 25 L CB -0.423 41.526 42.059 -0.184 0.000 0.899 25 L HN 0.317 nan 8.230 nan 0.000 0.433 26 A N -0.043 122.720 122.820 -0.095 0.000 1.969 26 A HA -0.109 4.210 4.320 -0.000 0.000 0.218 26 A C 2.266 179.998 177.584 0.247 0.000 1.169 26 A CA 1.170 53.239 52.037 0.053 0.000 0.635 26 A CB -0.511 18.540 19.000 0.084 0.000 0.810 26 A HN 0.343 nan 8.150 nan 0.000 0.445 27 L N -0.761 120.545 121.223 0.137 0.000 2.027 27 L HA -0.144 4.196 4.340 -0.000 0.000 0.206 27 L C 2.548 179.550 176.870 0.220 0.000 1.074 27 L CA 1.033 55.965 54.840 0.153 0.000 0.745 27 L CB -0.647 41.452 42.059 0.066 0.000 0.898 27 L HN 0.232 nan 8.230 nan 0.000 0.433 28 V N 0.370 120.381 119.914 0.162 0.000 2.252 28 V HA -0.369 3.751 4.120 -0.000 0.000 0.249 28 V C 2.792 179.032 176.094 0.244 0.000 1.056 28 V CA 2.058 64.486 62.300 0.213 0.000 1.022 28 V CB -0.964 30.935 31.823 0.126 0.000 0.641 28 V HN 0.517 nan 8.190 nan 0.000 0.445 29 A N -1.015 121.891 122.820 0.144 0.000 1.908 29 A HA -0.286 4.034 4.320 -0.000 0.000 0.218 29 A C 1.987 179.618 177.584 0.078 0.000 1.181 29 A CA 2.346 54.419 52.037 0.060 0.000 0.627 29 A CB -0.825 18.151 19.000 -0.040 0.000 0.818 29 A HN 0.720 nan 8.150 nan 0.000 0.445 30 H N -2.400 116.761 119.070 0.152 0.000 2.428 30 H HA -0.014 4.542 4.556 -0.000 0.000 0.296 30 H C 1.674 177.235 175.328 0.388 0.000 1.062 30 H CA 1.736 57.933 56.048 0.247 0.000 1.350 30 H CB -0.241 29.662 29.762 0.236 0.000 1.403 30 H HN 0.599 nan 8.280 nan 0.000 0.533 31 F N 1.067 121.204 119.950 0.311 0.000 2.102 31 F HA -0.173 4.354 4.527 0.000 0.000 0.298 31 F C 1.799 177.762 175.800 0.271 0.000 1.105 31 F CA 1.221 59.388 58.000 0.278 0.000 1.239 31 F CB -0.664 38.439 39.000 0.171 0.000 0.991 31 F HN 0.051 nan 8.300 nan 0.000 0.474 32 L N 0.222 121.364 121.223 -0.136 0.000 2.013 32 L HA -0.261 4.079 4.340 -0.000 0.000 0.212 32 L C 2.828 179.637 176.870 -0.102 0.000 1.073 32 L CA 1.482 56.183 54.840 -0.231 0.000 0.753 32 L CB -1.472 40.545 42.059 -0.070 0.000 0.890 32 L HN 0.324 nan 8.230 nan 0.000 0.432 33 A N -0.178 122.675 122.820 0.056 0.000 1.898 33 A HA -0.262 4.058 4.320 -0.000 0.000 0.216 33 A C 2.159 179.928 177.584 0.308 0.000 1.181 33 A CA 1.474 53.593 52.037 0.135 0.000 0.620 33 A CB -0.811 18.247 19.000 0.098 0.000 0.819 33 A HN 0.411 nan 8.150 nan 0.000 0.442 34 F N 1.649 121.761 119.950 0.269 0.000 2.126 34 F HA -0.168 4.359 4.527 -0.000 0.000 0.299 34 F C 2.437 178.213 175.800 -0.040 0.000 1.096 34 F CA 1.897 59.974 58.000 0.129 0.000 1.255 34 F CB -0.440 38.572 39.000 0.020 0.000 0.997 34 F HN 0.196 nan 8.300 nan 0.000 0.479 35 S N 0.275 115.814 115.700 -0.268 0.000 2.368 35 S HA -0.038 4.432 4.470 -0.000 0.000 0.224 35 S C 2.043 176.480 174.600 -0.271 0.000 1.029 35 S CA 1.064 59.025 58.200 -0.398 0.000 0.988 35 S CB -0.715 62.203 63.200 -0.470 0.000 0.838 35 S HN 0.494 nan 8.310 nan 0.000 0.462 36 A N 0.107 122.824 122.820 -0.170 0.000 2.308 36 A HA 0.415 4.735 4.320 -0.000 0.000 0.217 36 A C 0.827 178.364 177.584 -0.078 0.000 1.216 36 A CA 0.133 52.100 52.037 -0.117 0.000 0.864 36 A CB 0.270 19.213 19.000 -0.094 0.000 0.902 36 A HN 0.323 nan 8.150 nan 0.000 0.499 37 T N -0.811 113.707 114.554 -0.060 0.000 2.906 37 T HA 0.488 4.838 4.350 -0.000 0.000 0.295 37 T C -2.440 172.254 174.700 -0.010 0.000 1.061 37 T CA -0.970 61.130 62.100 0.001 0.000 1.000 37 T CB 1.839 70.764 68.868 0.095 0.000 1.103 37 T HN -0.085 nan 8.240 nan 0.000 0.486 38 P HA 0.069 nan 4.420 nan 0.000 0.237 38 P C -0.223 177.046 177.300 -0.052 0.000 1.178 38 P CA -0.100 62.952 63.100 -0.080 0.000 0.766 38 P CB 0.035 31.676 31.700 -0.098 0.000 0.876 39 W N 1.891 123.135 121.300 -0.092 0.000 2.295 39 W HA 0.020 4.680 4.660 -0.000 0.000 0.335 39 W C 0.625 177.220 176.519 0.126 0.000 1.351 39 W CA 0.119 57.470 57.345 0.011 0.000 1.273 39 W CB -0.231 29.270 29.460 0.067 0.000 1.214 39 W HN -0.031 nan 8.180 nan 0.000 0.563 40 L N 5.052 126.174 121.223 -0.169 0.000 4.367 40 L HA -0.445 3.895 4.340 -0.000 0.000 0.424 40 L C 0.502 177.510 176.870 0.231 0.000 1.152 40 L CA 0.936 55.759 54.840 -0.028 0.000 0.974 40 L CB -2.909 38.953 42.059 -0.330 0.000 2.012 40 L HN 0.819 nan 8.230 nan 0.000 0.922 41 H N 0.000 119.024 119.070 -0.076 0.000 0.000 41 H HA 0.000 4.556 4.556 -0.000 0.000 0.000 41 H CA 0.000 56.003 56.048 -0.074 0.000 0.000 41 H CB 0.000 29.740 29.762 -0.037 0.000 0.000 41 H HN 0.000 nan 8.280 nan 0.000 0.000