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_N 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 0.000 177.583 177.584 -0.002 0.000 1.274 1 A CA 0.000 52.035 52.037 -0.003 0.000 0.836 1 A CB 0.000 18.998 19.000 -0.004 0.000 0.831 2 T N 1.095 115.648 114.554 -0.002 0.000 2.939 2 T HA 0.407 4.758 4.350 0.001 0.000 0.319 2 T C 0.102 174.801 174.700 -0.001 0.000 1.082 2 T CA 0.715 62.814 62.100 -0.002 0.000 1.133 2 T CB -0.527 68.339 68.868 -0.003 0.000 1.019 2 T HN 0.441 nan 8.240 nan 0.000 0.548 3 L N 2.768 123.991 121.223 -0.000 0.000 2.322 3 L HA 0.493 4.833 4.340 0.001 0.000 0.269 3 L C 1.201 178.071 176.870 0.000 0.000 1.012 3 L CA -1.269 53.572 54.840 0.002 0.000 0.815 3 L CB 1.812 43.875 42.059 0.007 0.000 1.295 3 L HN 0.733 nan 8.230 nan 0.000 0.438 4 T N -1.706 112.849 114.554 0.001 0.000 2.734 4 T HA 0.156 4.506 4.350 0.001 0.000 0.314 4 T C 1.257 175.958 174.700 0.001 0.000 1.057 4 T CA 0.060 62.160 62.100 0.001 0.000 1.047 4 T CB 1.023 69.893 68.868 0.002 0.000 0.991 4 T HN 0.684 nan 8.240 nan 0.000 0.540 5 A N 0.257 123.077 122.820 -0.001 0.000 1.892 5 A HA -0.153 4.167 4.320 0.001 0.000 0.218 5 A C 2.357 179.943 177.584 0.005 0.000 1.188 5 A CA 2.157 54.193 52.037 -0.003 0.000 0.631 5 A CB -1.172 17.825 19.000 -0.004 0.000 0.822 5 A HN 1.031 nan 8.150 nan 0.000 0.447 6 E N -0.776 119.430 120.200 0.009 0.000 2.076 6 E HA -0.179 4.172 4.350 0.001 0.000 0.190 6 E C 2.233 178.849 176.600 0.026 0.000 0.979 6 E CA 0.994 57.404 56.400 0.017 0.000 0.807 6 E CB -0.100 29.609 29.700 0.015 0.000 0.761 6 E HN 0.769 nan 8.360 nan 0.000 0.454 7 Q N -0.112 119.701 119.800 0.021 0.000 2.167 7 Q HA -0.121 4.219 4.340 0.001 0.000 0.202 7 Q C 2.249 178.271 176.000 0.038 0.000 0.970 7 Q CA 1.316 57.135 55.803 0.026 0.000 0.855 7 Q CB -0.083 28.663 28.738 0.015 0.000 0.911 7 Q HN 0.103 nan 8.270 nan 0.000 0.438 8 S N 0.396 116.114 115.700 0.029 0.000 2.356 8 S HA -0.183 4.287 4.470 0.001 0.000 0.223 8 S C 1.807 176.445 174.600 0.064 0.000 1.032 8 S CA 1.030 59.250 58.200 0.033 0.000 1.005 8 S CB -0.024 63.177 63.200 0.001 0.000 0.867 8 S HN 0.273 nan 8.310 nan 0.000 0.449 9 E N 1.034 121.265 120.200 0.051 0.000 2.077 9 E HA -0.132 4.218 4.350 0.001 0.000 0.193 9 E C 2.089 178.760 176.600 0.118 0.000 0.989 9 E CA 1.218 57.664 56.400 0.076 0.000 0.800 9 E CB -0.431 29.295 29.700 0.044 0.000 0.746 9 E HN 0.699 nan 8.360 nan 0.000 0.452 10 E N 0.588 120.850 120.200 0.103 0.000 2.077 10 E HA -0.191 4.160 4.350 0.001 0.000 0.193 10 E C 2.138 178.862 176.600 0.208 0.000 0.989 10 E CA 0.807 57.289 56.400 0.136 0.000 0.800 10 E CB -0.164 29.601 29.700 0.107 0.000 0.746 10 E HN 0.049 nan 8.360 nan 0.000 0.452 11 L N 0.575 121.895 121.223 0.162 0.000 2.017 11 L HA -0.173 4.168 4.340 0.001 0.000 0.208 11 L C 2.194 179.201 176.870 0.229 0.000 1.073 11 L CA 2.040 56.979 54.840 0.165 0.000 0.745 11 L CB -0.651 41.464 42.059 0.092 0.000 0.894 11 L HN 0.105 nan 8.230 nan 0.000 0.432 12 H N -0.479 118.647 119.070 0.093 0.000 2.456 12 H HA -0.125 4.431 4.556 0.000 0.000 0.296 12 H C 2.116 177.485 175.328 0.069 0.000 1.079 12 H CA 1.659 57.749 56.048 0.069 0.000 1.322 12 H CB 0.123 29.907 29.762 0.038 0.000 1.388 12 H HN 0.288 nan 8.280 nan 0.000 0.538 13 K N -0.808 119.658 120.400 0.110 0.000 2.103 13 K HA -0.166 4.154 4.320 0.001 0.000 0.207 13 K C 1.657 178.184 176.600 -0.122 0.000 1.048 13 K CA 1.540 57.815 56.287 -0.020 0.000 0.930 13 K CB -0.238 32.242 32.500 -0.033 0.000 0.716 13 K HN 0.360 nan 8.250 nan 0.000 0.444 14 Y N -0.304 119.973 120.300 -0.038 0.000 2.242 14 Y HA -0.187 4.363 4.550 0.000 0.000 0.291 14 Y C 2.112 177.965 175.900 -0.078 0.000 1.137 14 Y CA 0.808 58.884 58.100 -0.041 0.000 1.181 14 Y CB -0.309 38.140 38.460 -0.018 0.000 0.989 14 Y HN -0.186 nan 8.280 nan 0.000 0.527 15 V N -0.257 119.657 119.914 0.000 0.000 2.343 15 V HA -0.288 3.832 4.120 0.001 0.000 0.247 15 V C 2.208 178.192 176.094 -0.182 0.000 1.051 15 V CA 1.343 63.568 62.300 -0.126 0.000 1.036 15 V CB -0.548 31.110 31.823 -0.276 0.000 0.654 15 V HN 0.329 nan 8.190 nan 0.000 0.451 16 I N 0.102 120.516 120.570 -0.259 0.000 2.202 16 I HA -0.185 3.985 4.170 0.001 0.000 0.242 16 I C 2.352 178.413 176.117 -0.094 0.000 1.091 16 I CA 1.648 62.841 61.300 -0.179 0.000 1.368 16 I CB -1.211 36.700 38.000 -0.149 0.000 1.058 16 I HN 0.338 nan 8.210 nan 0.000 0.410 17 D N 0.937 121.278 120.400 -0.099 0.000 2.104 17 D HA -0.131 4.510 4.640 0.001 0.000 0.194 17 D C 2.231 178.516 176.300 -0.024 0.000 0.994 17 D CA 1.638 55.591 54.000 -0.079 0.000 0.830 17 D CB -0.395 40.317 40.800 -0.145 0.000 0.959 17 D HN 0.362 nan 8.370 nan 0.000 0.452 18 G N -0.217 108.581 108.800 -0.003 0.000 2.422 18 G HA2 -0.242 3.718 3.960 0.001 0.000 0.218 18 G HA3 -0.242 3.718 3.960 0.001 0.000 0.218 18 G C 1.692 176.632 174.900 0.067 0.000 1.146 18 G CA 1.482 46.608 45.100 0.044 0.000 0.769 18 G HN 0.240 nan 8.290 nan 0.000 0.547 19 T N 0.623 115.188 114.554 0.019 0.000 2.746 19 T HA -0.091 4.259 4.350 0.001 0.000 0.267 19 T C 2.483 177.240 174.700 0.095 0.000 1.039 19 T CA 1.171 63.293 62.100 0.036 0.000 1.142 19 T CB -0.132 68.721 68.868 -0.025 0.000 0.866 19 T HN 0.288 nan 8.240 nan 0.000 0.444 20 R N 0.329 120.858 120.500 0.048 0.000 2.092 20 R HA 0.015 4.355 4.340 0.001 0.000 0.231 20 R C 2.528 178.863 176.300 0.058 0.000 1.119 20 R CA 0.795 56.921 56.100 0.043 0.000 0.970 20 R CB -0.629 29.675 30.300 0.007 0.000 0.864 20 R HN 0.240 nan 8.270 nan 0.000 0.440 21 V N 0.771 120.723 119.914 0.063 0.000 2.343 21 V HA -0.255 3.865 4.120 0.001 0.000 0.247 21 V C 1.923 178.064 176.094 0.078 0.000 1.051 21 V CA 1.724 64.058 62.300 0.058 0.000 1.036 21 V CB -0.542 31.315 31.823 0.057 0.000 0.654 21 V HN 0.195 nan 8.190 nan 0.000 0.451 22 F N 0.127 120.081 119.950 0.007 0.000 2.095 22 F HA -0.216 4.311 4.527 0.000 0.000 0.298 22 F C 2.147 177.960 175.800 0.023 0.000 1.104 22 F CA 1.881 59.891 58.000 0.016 0.000 1.232 22 F CB -0.255 38.752 39.000 0.012 0.000 0.987 22 F HN 0.121 nan 8.300 nan 0.000 0.475 23 L N 0.704 122.059 121.223 0.219 0.000 1.990 23 L HA -0.084 4.256 4.340 0.001 0.000 0.213 23 L C 2.486 179.375 176.870 0.032 0.000 1.072 23 L CA 2.407 57.319 54.840 0.120 0.000 0.755 23 L CB -1.705 40.407 42.059 0.088 0.000 0.889 23 L HN 0.211 nan 8.230 nan 0.000 0.432 24 G N -0.408 108.402 108.800 0.018 0.000 2.459 24 G HA2 -0.271 3.689 3.960 0.001 0.000 0.217 24 G HA3 -0.271 3.689 3.960 0.001 0.000 0.217 24 G C 1.646 176.537 174.900 -0.016 0.000 1.183 24 G CA 1.178 46.278 45.100 -0.000 0.000 0.776 24 G HN 0.468 nan 8.290 nan 0.000 0.552 25 L N 0.674 121.859 121.223 -0.062 0.000 2.131 25 L HA -0.078 4.263 4.340 0.001 0.000 0.210 25 L C 3.396 180.219 176.870 -0.078 0.000 1.092 25 L CA 0.941 55.726 54.840 -0.091 0.000 0.759 25 L CB -0.410 41.545 42.059 -0.174 0.000 0.903 25 L HN 0.329 nan 8.230 nan 0.000 0.435 26 A N 0.259 123.020 122.820 -0.098 0.000 1.898 26 A HA -0.135 4.185 4.320 0.001 0.000 0.216 26 A C 2.250 179.965 177.584 0.219 0.000 1.181 26 A CA 1.270 53.329 52.037 0.036 0.000 0.620 26 A CB -0.608 18.420 19.000 0.046 0.000 0.819 26 A HN 0.337 nan 8.150 nan 0.000 0.442 27 L N -0.569 120.723 121.223 0.114 0.000 2.046 27 L HA -0.169 4.171 4.340 0.001 0.000 0.208 27 L C 2.538 179.528 176.870 0.200 0.000 1.077 27 L CA 1.117 56.036 54.840 0.131 0.000 0.747 27 L CB -0.680 41.408 42.059 0.048 0.000 0.896 27 L HN 0.235 nan 8.230 nan 0.000 0.432 28 V N 0.220 120.219 119.914 0.143 0.000 2.287 28 V HA -0.338 3.783 4.120 0.001 0.000 0.248 28 V C 2.782 179.018 176.094 0.237 0.000 1.053 28 V CA 1.977 64.393 62.300 0.193 0.000 1.027 28 V CB -0.935 30.954 31.823 0.111 0.000 0.646 28 V HN 0.504 nan 8.190 nan 0.000 0.447 29 A N -0.953 121.953 122.820 0.143 0.000 1.902 29 A HA -0.272 4.048 4.320 0.001 0.000 0.217 29 A C 1.992 179.618 177.584 0.070 0.000 1.181 29 A CA 2.227 54.304 52.037 0.066 0.000 0.623 29 A CB -0.818 18.172 19.000 -0.018 0.000 0.818 29 A HN 0.695 nan 8.150 nan 0.000 0.443 30 H N -2.073 117.083 119.070 0.143 0.000 2.353 30 H HA -0.076 4.480 4.556 0.000 0.000 0.300 30 H C 1.702 177.244 175.328 0.357 0.000 1.090 30 H CA 1.972 58.163 56.048 0.238 0.000 1.327 30 H CB -0.332 29.570 29.762 0.234 0.000 1.383 30 H HN 0.595 nan 8.280 nan 0.000 0.508 31 F N 0.950 121.060 119.950 0.268 0.000 2.069 31 F HA -0.193 4.334 4.527 0.001 0.000 0.298 31 F C 1.936 177.885 175.800 0.248 0.000 1.113 31 F CA 1.311 59.438 58.000 0.212 0.000 1.214 31 F CB -0.683 38.383 39.000 0.110 0.000 0.978 31 F HN 0.065 nan 8.300 nan 0.000 0.474 32 L N -0.042 121.139 121.223 -0.070 0.000 2.079 32 L HA -0.220 4.120 4.340 0.001 0.000 0.210 32 L C 2.725 179.536 176.870 -0.098 0.000 1.081 32 L CA 1.224 55.946 54.840 -0.197 0.000 0.752 32 L CB -1.095 40.939 42.059 -0.042 0.000 0.896 32 L HN 0.340 nan 8.230 nan 0.000 0.433 33 A N -0.523 122.321 122.820 0.040 0.000 1.929 33 A HA -0.220 4.100 4.320 0.001 0.000 0.216 33 A C 2.106 179.843 177.584 0.255 0.000 1.176 33 A CA 0.911 53.005 52.037 0.096 0.000 0.628 33 A CB -0.645 18.378 19.000 0.038 0.000 0.816 33 A HN 0.399 nan 8.150 nan 0.000 0.444 34 F N 1.658 121.723 119.950 0.192 0.000 2.095 34 F HA -0.191 4.336 4.527 0.000 0.000 0.298 34 F C 2.448 178.195 175.800 -0.088 0.000 1.104 34 F CA 2.107 60.145 58.000 0.063 0.000 1.232 34 F CB -0.335 38.646 39.000 -0.031 0.000 0.987 34 F HN 0.199 nan 8.300 nan 0.000 0.475 35 S N 0.280 115.877 115.700 -0.172 0.000 2.368 35 S HA -0.058 4.413 4.470 0.001 0.000 0.224 35 S C 1.981 176.433 174.600 -0.247 0.000 1.029 35 S CA 1.059 59.074 58.200 -0.309 0.000 0.988 35 S CB -0.692 62.274 63.200 -0.391 0.000 0.838 35 S HN 0.508 nan 8.310 nan 0.000 0.462 36 A N 0.136 122.856 122.820 -0.167 0.000 2.308 36 A HA 0.424 4.744 4.320 0.001 0.000 0.217 36 A C 0.791 178.322 177.584 -0.087 0.000 1.216 36 A CA 0.087 52.054 52.037 -0.116 0.000 0.864 36 A CB 0.304 19.251 19.000 -0.088 0.000 0.902 36 A HN 0.315 nan 8.150 nan 0.000 0.499 37 T N -0.629 113.872 114.554 -0.088 0.000 2.906 37 T HA 0.480 4.830 4.350 0.001 0.000 0.295 37 T C -2.447 172.225 174.700 -0.047 0.000 1.061 37 T CA -0.961 61.120 62.100 -0.031 0.000 1.000 37 T CB 1.873 70.767 68.868 0.042 0.000 1.103 37 T HN -0.103 nan 8.240 nan 0.000 0.486 38 P HA 0.054 nan 4.420 nan 0.000 0.234 38 P C -0.241 177.036 177.300 -0.039 0.000 1.167 38 P CA -0.066 63.015 63.100 -0.032 0.000 0.763 38 P CB 0.053 31.753 31.700 0.000 0.000 0.835 39 W N 1.642 122.838 121.300 -0.172 0.000 2.295 39 W HA 0.031 4.691 4.660 0.000 0.000 0.335 39 W C 0.656 177.037 176.519 -0.230 0.000 1.351 39 W CA 0.069 57.310 57.345 -0.173 0.000 1.273 39 W CB -0.216 29.202 29.460 -0.071 0.000 1.214 39 W HN -0.040 nan 8.180 nan 0.000 0.563 40 L N 5.181 126.018 121.223 -0.643 0.000 4.367 40 L HA -0.433 3.908 4.340 0.001 0.000 0.424 40 L C 0.606 177.183 176.870 -0.488 0.000 1.152 40 L CA 0.979 55.406 54.840 -0.687 0.000 0.974 40 L CB -2.840 38.841 42.059 -0.629 0.000 2.012 40 L HN 0.895 nan 8.230 nan 0.000 0.922 41 H N 0.000 118.983 119.070 -0.145 0.000 0.000 41 H HA 0.000 4.556 4.556 0.000 0.000 0.000 41 H CA 0.000 55.971 56.048 -0.128 0.000 0.000 41 H CB 0.000 29.720 29.762 -0.071 0.000 0.000 41 H HN 0.000 nan 8.280 nan 0.000 0.000