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 3lku_1_F DATA FIRST_RESID 3 DATA SEQUENCE TSASGPEHEF VSKFLTLATL TEPKLPKSYT KPLKDVTNLG VPLPTLKYKY DATA SEQUENCE KQNR 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 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.684 174.700 -0.026 0.000 1.109 3 T CA 0.000 62.087 62.100 -0.022 0.000 1.349 3 T CB 0.000 68.861 68.868 -0.012 0.000 0.612 4 S N -0.192 115.493 115.700 -0.026 0.000 2.660 4 S HA 0.258 4.728 4.470 0.000 0.000 0.228 4 S C 2.054 176.651 174.600 -0.005 0.000 0.966 4 S CA 0.471 58.657 58.200 -0.023 0.000 0.940 4 S CB -0.848 62.338 63.200 -0.022 0.000 0.773 4 S HN 1.223 nan 8.310 nan 0.000 0.535 5 A N 2.022 124.841 122.820 -0.001 0.000 2.067 5 A HA 0.034 4.354 4.320 0.000 0.000 0.219 5 A C 2.161 179.754 177.584 0.015 0.000 1.158 5 A CA 1.283 53.324 52.037 0.006 0.000 0.661 5 A CB -0.613 18.390 19.000 0.005 0.000 0.801 5 A HN 0.882 nan 8.150 nan 0.000 0.452 6 S N -1.758 113.956 115.700 0.022 0.000 2.664 6 S HA 0.373 4.843 4.470 0.000 0.000 0.245 6 S C 1.527 176.172 174.600 0.075 0.000 1.019 6 S CA 0.555 58.782 58.200 0.045 0.000 0.996 6 S CB -0.040 63.191 63.200 0.052 0.000 0.878 6 S HN 0.517 nan 8.310 nan 0.000 0.493 7 G N 3.465 112.295 108.800 0.049 0.000 2.476 7 G HA2 -0.141 3.819 3.960 0.000 0.000 0.218 7 G HA3 -0.141 3.819 3.960 0.000 0.000 0.218 7 G C -0.654 174.317 174.900 0.118 0.000 1.164 7 G CA 1.080 46.218 45.100 0.063 0.000 0.768 7 G HN 0.512 nan 8.290 nan 0.000 0.560 8 P HA -0.110 nan 4.420 nan 0.000 0.216 8 P C 1.648 179.032 177.300 0.140 0.000 1.157 8 P CA 1.571 64.730 63.100 0.097 0.000 0.880 8 P CB 0.006 31.739 31.700 0.055 0.000 0.791 9 E N -2.013 118.265 120.200 0.129 0.000 2.158 9 E HA -0.197 4.153 4.350 0.000 0.000 0.191 9 E C 2.100 178.817 176.600 0.195 0.000 0.982 9 E CA 0.345 56.837 56.400 0.153 0.000 0.823 9 E CB -0.334 29.419 29.700 0.088 0.000 0.766 9 E HN 0.307 nan 8.360 nan 0.000 0.468 10 H N 1.328 120.452 119.070 0.090 0.000 2.319 10 H HA -0.119 4.437 4.556 0.000 0.000 0.299 10 H C 1.683 177.057 175.328 0.078 0.000 1.092 10 H CA 1.795 57.886 56.048 0.072 0.000 1.302 10 H CB 0.268 30.058 29.762 0.046 0.000 1.373 10 H HN 0.248 nan 8.280 nan 0.000 0.497 11 E N -0.577 119.767 120.200 0.239 0.000 2.077 11 E HA -0.170 4.180 4.350 0.000 0.000 0.193 11 E C 2.148 178.808 176.600 0.100 0.000 0.989 11 E CA 1.021 57.520 56.400 0.165 0.000 0.800 11 E CB -0.288 29.510 29.700 0.163 0.000 0.746 11 E HN 0.371 nan 8.360 nan 0.000 0.452 12 F N 1.175 121.146 119.950 0.035 0.000 2.134 12 F HA -0.211 4.316 4.527 0.000 0.000 0.299 12 F C 2.097 177.918 175.800 0.036 0.000 1.097 12 F CA 1.053 59.075 58.000 0.036 0.000 1.264 12 F CB -0.240 38.772 39.000 0.020 0.000 1.001 12 F HN -0.213 nan 8.300 nan 0.000 0.479 13 V N -0.667 119.215 119.914 -0.054 0.000 2.295 13 V HA -0.290 3.830 4.120 0.000 0.000 0.246 13 V C 2.655 178.642 176.094 -0.179 0.000 1.049 13 V CA 2.054 64.269 62.300 -0.142 0.000 1.024 13 V CB -1.055 30.736 31.823 -0.054 0.000 0.648 13 V HN 0.489 nan 8.190 nan 0.000 0.447 14 S N -0.827 114.747 115.700 -0.210 0.000 2.359 14 S HA -0.251 4.219 4.470 0.000 0.000 0.224 14 S C 2.078 176.606 174.600 -0.119 0.000 1.035 14 S CA 1.912 60.006 58.200 -0.176 0.000 1.018 14 S CB -0.190 62.896 63.200 -0.190 0.000 0.876 14 S HN 0.601 nan 8.310 nan 0.000 0.448 15 K N -0.511 119.810 120.400 -0.131 0.000 2.057 15 K HA -0.042 4.279 4.320 0.000 0.000 0.206 15 K C 1.865 178.366 176.600 -0.164 0.000 1.050 15 K CA 1.472 57.685 56.287 -0.125 0.000 0.935 15 K CB -0.378 32.062 32.500 -0.100 0.000 0.715 15 K HN 0.427 nan 8.250 nan 0.000 0.439 16 F N 1.676 121.373 119.950 -0.422 0.000 2.134 16 F HA -0.217 4.310 4.527 0.000 0.000 0.299 16 F C 1.972 177.637 175.800 -0.225 0.000 1.097 16 F CA 1.028 58.789 58.000 -0.399 0.000 1.264 16 F CB -0.208 38.404 39.000 -0.647 0.000 1.001 16 F HN -0.081 nan 8.300 nan 0.000 0.479 17 L N 0.026 121.265 121.223 0.025 0.000 2.046 17 L HA -0.175 4.165 4.340 0.000 0.000 0.208 17 L C 2.278 179.094 176.870 -0.090 0.000 1.077 17 L CA 2.422 57.261 54.840 -0.001 0.000 0.747 17 L CB -1.264 40.796 42.059 0.002 0.000 0.896 17 L HN 0.171 nan 8.230 nan 0.000 0.432 18 T N -0.200 114.292 114.554 -0.103 0.000 2.674 18 T HA -0.209 4.141 4.350 0.000 0.000 0.265 18 T C 1.809 176.429 174.700 -0.134 0.000 1.039 18 T CA 1.790 63.832 62.100 -0.098 0.000 1.150 18 T CB -0.486 68.335 68.868 -0.079 0.000 0.864 18 T HN 0.376 nan 8.240 nan 0.000 0.427 19 L N 1.364 122.471 121.223 -0.194 0.000 2.083 19 L HA 0.079 4.419 4.340 0.000 0.000 0.209 19 L C 2.458 179.175 176.870 -0.255 0.000 1.083 19 L CA 1.866 56.572 54.840 -0.224 0.000 0.752 19 L CB -0.703 41.193 42.059 -0.272 0.000 0.899 19 L HN 0.209 nan 8.230 nan 0.000 0.433 20 A N -1.563 121.054 122.820 -0.339 0.000 2.119 20 A HA -0.051 4.269 4.320 0.000 0.000 0.217 20 A C 1.920 179.413 177.584 -0.151 0.000 1.153 20 A CA 1.473 53.331 52.037 -0.298 0.000 0.692 20 A CB -0.864 17.923 19.000 -0.355 0.000 0.799 20 A HN 0.620 nan 8.150 nan 0.000 0.458 21 T N -4.220 110.263 114.554 -0.119 0.000 3.170 21 T HA 0.348 4.698 4.350 0.000 0.000 0.288 21 T C 1.333 175.995 174.700 -0.063 0.000 0.992 21 T CA -0.037 62.019 62.100 -0.073 0.000 0.909 21 T CB -0.301 68.537 68.868 -0.050 0.000 1.133 21 T HN 0.156 nan 8.240 nan 0.000 0.530 22 L N 2.393 123.571 121.223 -0.075 0.000 2.042 22 L HA 0.044 4.384 4.340 0.000 0.000 0.210 22 L C 1.524 178.365 176.870 -0.049 0.000 1.076 22 L CA 1.439 56.243 54.840 -0.060 0.000 0.749 22 L CB -0.353 41.667 42.059 -0.066 0.000 0.893 22 L HN 0.570 nan 8.230 nan 0.000 0.432 23 T N -3.811 110.711 114.554 -0.053 0.000 2.940 23 T HA 0.234 4.584 4.350 0.000 0.000 0.288 23 T C -0.252 174.423 174.700 -0.042 0.000 1.033 23 T CA -0.849 61.225 62.100 -0.043 0.000 1.033 23 T CB 1.914 70.757 68.868 -0.041 0.000 1.079 23 T HN 0.022 nan 8.240 nan 0.000 0.496 24 E N 2.169 122.349 120.200 -0.034 0.000 2.415 24 E HA 0.178 4.528 4.350 0.000 0.000 0.260 24 E C -2.003 174.574 176.600 -0.037 0.000 1.016 24 E CA -1.446 54.936 56.400 -0.031 0.000 0.924 24 E CB 0.037 29.723 29.700 -0.024 0.000 0.961 24 E HN 0.393 nan 8.360 nan 0.000 0.459 25 P HA -0.095 nan 4.420 nan 0.000 0.265 25 P C 0.374 177.640 177.300 -0.055 0.000 1.187 25 P CA 0.153 63.226 63.100 -0.044 0.000 0.766 25 P CB 0.634 32.315 31.700 -0.032 0.000 0.820 26 K N 2.436 122.795 120.400 -0.069 0.000 2.059 26 K HA -0.144 4.176 4.320 0.000 0.000 0.212 26 K C 0.154 176.669 176.600 -0.143 0.000 1.050 26 K CA 1.260 57.491 56.287 -0.094 0.000 0.927 26 K CB -0.241 32.200 32.500 -0.097 0.000 0.714 26 K HN 0.395 nan 8.250 nan 0.000 0.447 27 L N 3.132 124.256 121.223 -0.165 0.000 2.264 27 L HA 0.338 4.678 4.340 0.000 0.000 0.289 27 L C -2.036 174.795 176.870 -0.066 0.000 1.044 27 L CA -2.365 52.334 54.840 -0.234 0.000 0.807 27 L CB 1.152 43.015 42.059 -0.327 0.000 1.192 27 L HN 0.165 nan 8.230 nan 0.000 0.425 28 P HA 0.139 nan 4.420 nan 0.000 0.274 28 P C 0.046 177.398 177.300 0.086 0.000 1.246 28 P CA -0.530 62.595 63.100 0.042 0.000 0.795 28 P CB 1.242 32.974 31.700 0.053 0.000 1.006 29 K N 0.372 120.808 120.400 0.060 0.000 2.160 29 K HA -0.129 4.191 4.320 0.000 0.000 0.206 29 K C 1.888 178.532 176.600 0.074 0.000 1.047 29 K CA 2.206 58.529 56.287 0.061 0.000 0.930 29 K CB -0.405 32.118 32.500 0.038 0.000 0.720 29 K HN 0.542 nan 8.250 nan 0.000 0.450 30 S N -0.452 115.294 115.700 0.075 0.000 2.603 30 S HA -0.049 4.421 4.470 0.000 0.000 0.220 30 S C 0.341 174.988 174.600 0.080 0.000 0.967 30 S CA -0.456 57.780 58.200 0.060 0.000 0.920 30 S CB -0.383 62.844 63.200 0.044 0.000 0.773 30 S HN 0.249 nan 8.310 nan 0.000 0.529 31 Y N 4.139 124.441 120.300 0.002 0.000 2.620 31 Y HA 0.339 4.889 4.550 0.000 0.000 0.330 31 Y C 0.252 176.153 175.900 0.003 0.000 1.186 31 Y CA 0.262 58.364 58.100 0.002 0.000 1.467 31 Y CB 0.328 38.789 38.460 0.003 0.000 1.262 31 Y HN 0.277 nan 8.280 nan 0.000 0.550 32 T N 5.257 119.355 114.554 -0.760 0.000 2.949 32 T HA 0.271 4.621 4.350 0.000 0.000 0.300 32 T C -0.891 173.316 174.700 -0.821 0.000 0.988 32 T CA -1.221 60.507 62.100 -0.620 0.000 0.993 32 T CB 0.985 69.691 68.868 -0.269 0.000 0.984 32 T HN 0.711 nan 8.240 nan 0.000 0.442 33 K N 3.791 123.768 120.400 -0.705 0.000 2.447 33 K HA 0.200 4.520 4.320 0.000 0.000 0.281 33 K C -2.223 174.263 176.600 -0.189 0.000 1.031 33 K CA -1.324 54.763 56.287 -0.333 0.000 1.019 33 K CB 0.046 32.494 32.500 -0.087 0.000 0.918 33 K HN 0.373 nan 8.250 nan 0.000 0.476 34 P HA -0.093 nan 4.420 nan 0.000 0.264 34 P C 0.472 177.739 177.300 -0.056 0.000 1.193 34 P CA -0.178 62.873 63.100 -0.081 0.000 0.763 34 P CB 0.481 32.151 31.700 -0.048 0.000 0.810 35 L N 4.401 125.594 121.223 -0.051 0.000 2.261 35 L HA -0.156 4.184 4.340 0.000 0.000 0.216 35 L C 1.795 178.651 176.870 -0.023 0.000 1.114 35 L CA 1.789 56.607 54.840 -0.036 0.000 0.777 35 L CB -0.812 41.227 42.059 -0.033 0.000 0.910 35 L HN 0.308 nan 8.230 nan 0.000 0.440 36 K N -0.697 119.690 120.400 -0.021 0.000 2.211 36 K HA -0.143 4.177 4.320 0.000 0.000 0.204 36 K C 0.831 177.426 176.600 -0.008 0.000 1.047 36 K CA 1.371 57.650 56.287 -0.013 0.000 0.935 36 K CB -0.027 32.466 32.500 -0.012 0.000 0.728 36 K HN 0.382 nan 8.250 nan 0.000 0.452 37 D N -0.165 120.230 120.400 -0.009 0.000 2.369 37 D HA 0.020 4.660 4.640 0.000 0.000 0.211 37 D C -0.233 176.069 176.300 0.003 0.000 1.077 37 D CA 0.103 54.103 54.000 -0.000 0.000 0.842 37 D CB 0.458 41.261 40.800 0.006 0.000 0.947 37 D HN -0.161 nan 8.370 nan 0.000 0.509 38 V N 1.423 121.335 119.914 -0.003 0.000 2.479 38 V HA 0.026 4.146 4.120 0.000 0.000 0.281 38 V C 1.601 177.696 176.094 0.003 0.000 1.031 38 V CA 0.751 63.051 62.300 0.000 0.000 1.038 38 V CB 1.421 33.241 31.823 -0.006 0.000 0.981 38 V HN 0.093 nan 8.190 nan 0.000 0.478 39 T N 3.997 118.555 114.554 0.007 0.000 3.000 39 T HA 0.142 4.492 4.350 0.000 0.000 0.248 39 T C 0.566 175.269 174.700 0.006 0.000 1.034 39 T CA 0.441 62.545 62.100 0.006 0.000 1.060 39 T CB -0.069 68.804 68.868 0.009 0.000 0.983 39 T HN 0.840 nan 8.240 nan 0.000 0.482 40 N N -0.009 118.695 118.700 0.007 0.000 2.934 40 N HA 0.218 4.958 4.740 0.000 0.000 0.253 40 N C -0.676 174.837 175.510 0.006 0.000 1.466 40 N CA -0.661 52.392 53.050 0.006 0.000 0.858 40 N CB 0.716 39.207 38.487 0.006 0.000 1.459 40 N HN 0.138 nan 8.380 nan 0.000 0.532 41 L N 0.351 121.576 121.223 0.004 0.000 2.965 41 L HA 0.383 4.723 4.340 0.000 0.000 0.254 41 L C 1.384 178.257 176.870 0.005 0.000 1.220 41 L CA 0.115 54.957 54.840 0.004 0.000 1.023 41 L CB -0.692 41.367 42.059 0.000 0.000 1.355 41 L HN 0.997 nan 8.230 nan 0.000 0.545 42 G N 0.689 109.493 108.800 0.008 0.000 2.527 42 G HA2 -0.264 3.696 3.960 0.000 0.000 0.268 42 G HA3 -0.264 3.696 3.960 0.000 0.000 0.268 42 G C -0.266 174.638 174.900 0.006 0.000 1.175 42 G CA -0.292 44.813 45.100 0.009 0.000 0.962 42 G HN -0.036 nan 8.290 nan 0.000 0.560 43 V N 2.807 122.725 119.914 0.006 0.000 2.483 43 V HA 0.562 4.682 4.120 0.000 0.000 0.295 43 V C -1.539 174.557 176.094 0.003 0.000 1.035 43 V CA -0.873 61.429 62.300 0.004 0.000 0.896 43 V CB 1.443 33.269 31.823 0.005 0.000 0.986 43 V HN 0.701 nan 8.190 nan 0.000 0.447 44 P HA 0.221 nan 4.420 nan 0.000 0.265 44 P C -0.561 176.739 177.300 -0.000 0.000 1.193 44 P CA -0.022 63.077 63.100 -0.001 0.000 0.765 44 P CB 0.367 32.066 31.700 -0.002 0.000 0.823 45 L N 4.639 125.862 121.223 -0.000 0.000 2.421 45 L HA 0.382 4.722 4.340 0.000 0.000 0.263 45 L C -1.363 175.507 176.870 -0.000 0.000 1.122 45 L CA -1.887 52.954 54.840 0.002 0.000 0.804 45 L CB 0.105 42.166 42.059 0.003 0.000 1.150 45 L HN 0.372 nan 8.230 nan 0.000 0.457 46 P HA 0.082 nan 4.420 nan 0.000 0.270 46 P C -0.531 176.767 177.300 -0.004 0.000 1.223 46 P CA -0.350 62.748 63.100 -0.003 0.000 0.785 46 P CB 0.343 32.040 31.700 -0.004 0.000 0.923 47 T N 1.657 116.205 114.554 -0.011 0.000 2.901 47 T HA 0.209 4.559 4.350 0.000 0.000 0.301 47 T C 0.594 175.281 174.700 -0.021 0.000 1.012 47 T CA -0.202 61.891 62.100 -0.012 0.000 1.135 47 T CB 0.001 68.858 68.868 -0.019 0.000 0.936 47 T HN 0.182 nan 8.240 nan 0.000 0.539 48 L N 3.769 124.991 121.223 -0.002 0.000 2.397 48 L HA 0.231 4.571 4.340 0.000 0.000 0.271 48 L C 1.515 178.302 176.870 -0.139 0.000 1.148 48 L CA -0.855 53.977 54.840 -0.014 0.000 0.825 48 L CB 0.579 42.720 42.059 0.137 0.000 1.117 48 L HN 0.531 nan 8.230 nan 0.000 0.456 49 K N 1.516 121.667 120.400 -0.415 0.000 2.211 49 K HA -0.052 4.268 4.320 0.000 0.000 0.203 49 K C -0.118 176.229 176.600 -0.422 0.000 1.050 49 K CA 1.018 57.012 56.287 -0.489 0.000 0.945 49 K CB -0.389 31.731 32.500 -0.633 0.000 0.732 49 K HN 0.321 nan 8.250 nan 0.000 0.451 50 Y N 1.898 122.216 120.300 0.031 0.000 2.335 50 Y HA 0.182 4.732 4.550 0.000 0.000 0.331 50 Y C 0.635 176.570 175.900 0.059 0.000 1.094 50 Y CA -0.834 57.290 58.100 0.040 0.000 1.253 50 Y CB 0.337 38.824 38.460 0.045 0.000 1.203 50 Y HN -0.213 nan 8.280 nan 0.000 0.508 51 K N 2.131 122.638 120.400 0.179 0.000 2.202 51 K HA 0.186 4.506 4.320 0.000 0.000 0.264 51 K C -1.249 175.465 176.600 0.190 0.000 1.010 51 K CA -0.595 55.779 56.287 0.146 0.000 0.940 51 K CB 0.635 33.188 32.500 0.087 0.000 0.983 51 K HN 0.660 nan 8.250 nan 0.000 0.475 52 Y N 1.537 121.869 120.300 0.054 0.000 2.341 52 Y HA 0.304 4.854 4.550 0.000 0.000 0.337 52 Y C -0.428 175.488 175.900 0.027 0.000 1.014 52 Y CA -0.147 57.978 58.100 0.041 0.000 1.111 52 Y CB 1.045 39.526 38.460 0.036 0.000 1.194 52 Y HN 0.519 nan 8.280 nan 0.000 0.462 53 K N 2.684 122.761 120.400 -0.538 0.000 2.092 53 K HA 0.458 4.778 4.320 0.000 0.000 0.252 53 K C -1.534 174.759 176.600 -0.511 0.000 0.988 53 K CA -1.185 54.880 56.287 -0.370 0.000 0.837 53 K CB 1.937 34.337 32.500 -0.167 0.000 1.493 53 K HN 0.483 nan 8.250 nan 0.000 0.449 54 Q N 1.258 120.909 119.800 -0.248 0.000 2.533 54 Q HA 0.319 4.659 4.340 0.000 0.000 0.251 54 Q C -1.304 174.631 176.000 -0.108 0.000 0.966 54 Q CA -0.429 55.265 55.803 -0.183 0.000 0.714 54 Q CB 1.183 29.858 28.738 -0.105 0.000 1.284 54 Q HN 0.383 nan 8.270 nan 0.000 0.478 55 N N 1.338 119.973 118.700 -0.108 0.000 2.413 55 N HA 0.484 5.224 4.740 0.000 0.000 0.266 55 N C -0.206 175.274 175.510 -0.051 0.000 1.238 55 N CA -0.322 52.686 53.050 -0.069 0.000 0.972 55 N CB 1.204 39.651 38.487 -0.067 0.000 1.210 55 N HN 0.316 nan 8.380 nan 0.000 0.547 56 R N 0.000 120.478 120.500 -0.036 0.000 2.786 56 R HA 0.000 4.340 4.340 0.000 0.000 0.208 56 R CA 0.000 56.084 56.100 -0.026 0.000 0.921 56 R CB 0.000 30.288 30.300 -0.020 0.000 0.687 56 R HN 0.000 nan 8.270 nan 0.000 0.535