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_D DATA FIRST_RESID 4 DATA SEQUENCE SASGPEHEFV SKFLTLATLT EPKLPKSYTK PLKDVTNLGV PLPTLKYKYK DATA SEQUENCE Q 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.598 174.600 -0.003 0.000 1.055 4 S CA 0.000 58.189 58.200 -0.018 0.000 1.107 4 S CB 0.000 63.192 63.200 -0.013 0.000 0.593 5 A N 2.426 125.245 122.820 -0.002 0.000 2.015 5 A HA 0.238 4.558 4.320 0.000 0.000 0.219 5 A C 1.932 179.525 177.584 0.015 0.000 1.163 5 A CA 1.595 53.635 52.037 0.006 0.000 0.646 5 A CB -0.559 18.443 19.000 0.004 0.000 0.806 5 A HN 1.448 nan 8.150 nan 0.000 0.448 6 S N -1.853 113.860 115.700 0.021 0.000 2.663 6 S HA 0.369 4.839 4.470 0.000 0.000 0.243 6 S C 1.527 176.172 174.600 0.076 0.000 1.009 6 S CA 0.574 58.801 58.200 0.045 0.000 0.988 6 S CB -0.021 63.211 63.200 0.053 0.000 0.896 6 S HN 0.511 nan 8.310 nan 0.000 0.502 7 G N 3.473 112.304 108.800 0.051 0.000 2.476 7 G HA2 -0.123 3.837 3.960 0.000 0.000 0.218 7 G HA3 -0.123 3.837 3.960 0.000 0.000 0.218 7 G C -0.652 174.319 174.900 0.118 0.000 1.164 7 G CA 1.060 46.200 45.100 0.066 0.000 0.768 7 G HN 0.509 nan 8.290 nan 0.000 0.560 8 P HA -0.117 nan 4.420 nan 0.000 0.216 8 P C 1.654 179.036 177.300 0.137 0.000 1.157 8 P CA 1.535 64.693 63.100 0.096 0.000 0.880 8 P CB 0.006 31.738 31.700 0.053 0.000 0.791 9 E N -1.897 118.377 120.200 0.124 0.000 2.158 9 E HA -0.197 4.153 4.350 0.000 0.000 0.191 9 E C 2.083 178.796 176.600 0.188 0.000 0.982 9 E CA 0.396 56.883 56.400 0.146 0.000 0.823 9 E CB -0.349 29.400 29.700 0.081 0.000 0.766 9 E HN 0.310 nan 8.360 nan 0.000 0.468 10 H N 1.290 120.413 119.070 0.088 0.000 2.319 10 H HA -0.120 4.436 4.556 0.000 0.000 0.299 10 H C 1.638 177.013 175.328 0.079 0.000 1.092 10 H CA 1.881 57.972 56.048 0.072 0.000 1.302 10 H CB 0.271 30.061 29.762 0.046 0.000 1.373 10 H HN 0.242 nan 8.280 nan 0.000 0.497 11 E N -0.556 119.785 120.200 0.234 0.000 2.077 11 E HA -0.172 4.178 4.350 0.000 0.000 0.193 11 E C 2.119 178.778 176.600 0.098 0.000 0.989 11 E CA 1.124 57.622 56.400 0.164 0.000 0.800 11 E CB -0.273 29.525 29.700 0.162 0.000 0.746 11 E HN 0.361 nan 8.360 nan 0.000 0.452 12 F N 0.907 120.875 119.950 0.031 0.000 2.134 12 F HA -0.207 4.320 4.527 0.000 0.000 0.299 12 F C 2.050 177.868 175.800 0.031 0.000 1.097 12 F CA 1.036 59.055 58.000 0.032 0.000 1.264 12 F CB -0.218 38.790 39.000 0.013 0.000 1.001 12 F HN -0.196 nan 8.300 nan 0.000 0.479 13 V N -0.708 119.188 119.914 -0.029 0.000 2.295 13 V HA -0.291 3.829 4.120 0.000 0.000 0.246 13 V C 2.649 178.645 176.094 -0.164 0.000 1.049 13 V CA 2.054 64.284 62.300 -0.117 0.000 1.024 13 V CB -1.044 30.750 31.823 -0.050 0.000 0.648 13 V HN 0.485 nan 8.190 nan 0.000 0.447 14 S N -0.755 114.824 115.700 -0.202 0.000 2.359 14 S HA -0.288 4.182 4.470 0.000 0.000 0.224 14 S C 2.130 176.660 174.600 -0.116 0.000 1.035 14 S CA 2.300 60.399 58.200 -0.168 0.000 1.018 14 S CB -0.251 62.842 63.200 -0.179 0.000 0.876 14 S HN 0.610 nan 8.310 nan 0.000 0.448 15 K N -0.675 119.646 120.400 -0.133 0.000 2.057 15 K HA -0.078 4.242 4.320 0.000 0.000 0.206 15 K C 1.943 178.441 176.600 -0.170 0.000 1.050 15 K CA 1.452 57.662 56.287 -0.129 0.000 0.935 15 K CB -0.421 32.014 32.500 -0.108 0.000 0.715 15 K HN 0.418 nan 8.250 nan 0.000 0.439 16 F N 1.386 121.075 119.950 -0.435 0.000 2.134 16 F HA -0.204 4.323 4.527 0.000 0.000 0.299 16 F C 1.849 177.515 175.800 -0.223 0.000 1.097 16 F CA 1.163 58.920 58.000 -0.406 0.000 1.264 16 F CB -0.264 38.349 39.000 -0.646 0.000 1.001 16 F HN 0.071 nan 8.300 nan 0.000 0.479 17 L N -0.015 121.219 121.223 0.017 0.000 2.046 17 L HA -0.183 4.157 4.340 0.000 0.000 0.208 17 L C 2.253 179.065 176.870 -0.098 0.000 1.077 17 L CA 2.440 57.273 54.840 -0.013 0.000 0.747 17 L CB -1.238 40.820 42.059 -0.002 0.000 0.896 17 L HN 0.163 nan 8.230 nan 0.000 0.432 18 T N -0.097 114.392 114.554 -0.108 0.000 2.708 18 T HA -0.167 4.183 4.350 0.000 0.000 0.266 18 T C 1.936 176.553 174.700 -0.139 0.000 1.037 18 T CA 1.908 63.947 62.100 -0.102 0.000 1.146 18 T CB -0.382 68.437 68.868 -0.082 0.000 0.865 18 T HN 0.312 nan 8.240 nan 0.000 0.435 19 L N 0.854 121.957 121.223 -0.201 0.000 2.083 19 L HA -0.057 4.283 4.340 0.000 0.000 0.209 19 L C 2.945 179.658 176.870 -0.262 0.000 1.083 19 L CA 1.194 55.895 54.840 -0.230 0.000 0.752 19 L CB -0.639 41.251 42.059 -0.282 0.000 0.899 19 L HN 0.235 nan 8.230 nan 0.000 0.433 20 A N -0.525 122.089 122.820 -0.344 0.000 2.119 20 A HA -0.094 4.226 4.320 0.000 0.000 0.217 20 A C 1.968 179.460 177.584 -0.154 0.000 1.153 20 A CA 1.674 53.532 52.037 -0.298 0.000 0.692 20 A CB -0.544 18.248 19.000 -0.346 0.000 0.799 20 A HN 0.503 nan 8.150 nan 0.000 0.458 21 T N -4.038 110.443 114.554 -0.122 0.000 3.170 21 T HA 0.366 4.716 4.350 0.000 0.000 0.288 21 T C 1.306 175.966 174.700 -0.066 0.000 0.992 21 T CA -0.095 61.959 62.100 -0.076 0.000 0.909 21 T CB -0.316 68.520 68.868 -0.053 0.000 1.133 21 T HN 0.173 nan 8.240 nan 0.000 0.530 22 L N 2.274 123.450 121.223 -0.078 0.000 2.042 22 L HA 0.027 4.367 4.340 0.000 0.000 0.210 22 L C 1.679 178.519 176.870 -0.050 0.000 1.076 22 L CA 1.507 56.309 54.840 -0.062 0.000 0.749 22 L CB -0.570 41.447 42.059 -0.069 0.000 0.893 22 L HN 0.586 nan 8.230 nan 0.000 0.432 23 T N -4.036 110.486 114.554 -0.052 0.000 2.940 23 T HA 0.294 4.644 4.350 0.000 0.000 0.288 23 T C -0.104 174.571 174.700 -0.041 0.000 1.045 23 T CA -1.049 61.025 62.100 -0.042 0.000 1.018 23 T CB 1.778 70.622 68.868 -0.040 0.000 1.151 23 T HN -0.158 nan 8.240 nan 0.000 0.529 24 E N 2.546 122.726 120.200 -0.033 0.000 2.493 24 E HA 0.193 4.543 4.350 0.000 0.000 0.255 24 E C -2.053 174.524 176.600 -0.037 0.000 0.999 24 E CA -1.250 55.133 56.400 -0.030 0.000 0.934 24 E CB -0.044 29.643 29.700 -0.023 0.000 0.940 24 E HN 0.470 nan 8.360 nan 0.000 0.473 25 P HA -0.062 nan 4.420 nan 0.000 0.265 25 P C 0.929 178.195 177.300 -0.055 0.000 1.187 25 P CA 0.049 63.122 63.100 -0.045 0.000 0.766 25 P CB 0.664 32.343 31.700 -0.034 0.000 0.820 26 K N 2.350 122.708 120.400 -0.069 0.000 2.059 26 K HA -0.151 4.169 4.320 0.000 0.000 0.212 26 K C 0.141 176.658 176.600 -0.138 0.000 1.050 26 K CA 1.293 57.525 56.287 -0.092 0.000 0.927 26 K CB -0.257 32.185 32.500 -0.096 0.000 0.714 26 K HN 0.399 nan 8.250 nan 0.000 0.447 27 L N 3.136 124.261 121.223 -0.163 0.000 2.264 27 L HA 0.335 4.675 4.340 0.000 0.000 0.289 27 L C -2.027 174.805 176.870 -0.064 0.000 1.044 27 L CA -2.354 52.348 54.840 -0.231 0.000 0.807 27 L CB 1.181 43.037 42.059 -0.337 0.000 1.192 27 L HN 0.170 nan 8.230 nan 0.000 0.425 28 P HA 0.143 nan 4.420 nan 0.000 0.274 28 P C 0.036 177.388 177.300 0.087 0.000 1.246 28 P CA -0.542 62.585 63.100 0.044 0.000 0.795 28 P CB 1.214 32.947 31.700 0.055 0.000 1.006 29 K N 0.308 120.744 120.400 0.060 0.000 2.160 29 K HA -0.123 4.197 4.320 0.000 0.000 0.206 29 K C 1.874 178.518 176.600 0.073 0.000 1.047 29 K CA 2.159 58.482 56.287 0.060 0.000 0.930 29 K CB -0.392 32.131 32.500 0.038 0.000 0.720 29 K HN 0.540 nan 8.250 nan 0.000 0.450 30 S N -0.371 115.374 115.700 0.075 0.000 2.603 30 S HA -0.059 4.411 4.470 0.000 0.000 0.220 30 S C 0.373 175.017 174.600 0.074 0.000 0.967 30 S CA -0.431 57.804 58.200 0.059 0.000 0.920 30 S CB -0.392 62.834 63.200 0.043 0.000 0.773 30 S HN 0.254 nan 8.310 nan 0.000 0.529 31 Y N 3.214 123.515 120.300 0.002 0.000 2.620 31 Y HA 0.347 4.897 4.550 0.000 0.000 0.330 31 Y C -0.313 175.588 175.900 0.002 0.000 1.186 31 Y CA 0.399 58.501 58.100 0.002 0.000 1.467 31 Y CB 0.316 38.778 38.460 0.002 0.000 1.262 31 Y HN 0.057 nan 8.280 nan 0.000 0.550 32 T N 7.849 121.917 114.554 -0.809 0.000 2.949 32 T HA 0.177 4.527 4.350 0.000 0.000 0.300 32 T C -0.860 173.356 174.700 -0.807 0.000 0.988 32 T CA -1.003 60.714 62.100 -0.639 0.000 0.993 32 T CB 0.701 69.403 68.868 -0.277 0.000 0.984 32 T HN 0.555 nan 8.240 nan 0.000 0.442 33 K N 4.071 124.065 120.400 -0.677 0.000 2.447 33 K HA 0.165 4.485 4.320 0.000 0.000 0.281 33 K C -2.324 174.169 176.600 -0.178 0.000 1.031 33 K CA -1.346 54.756 56.287 -0.310 0.000 1.019 33 K CB 0.243 32.700 32.500 -0.072 0.000 0.918 33 K HN 0.205 nan 8.250 nan 0.000 0.476 34 P HA -0.086 nan 4.420 nan 0.000 0.264 34 P C 0.374 177.643 177.300 -0.051 0.000 1.193 34 P CA -0.185 62.870 63.100 -0.076 0.000 0.763 34 P CB 0.515 32.188 31.700 -0.045 0.000 0.810 35 L N 4.295 125.490 121.223 -0.048 0.000 2.265 35 L HA -0.138 4.202 4.340 0.000 0.000 0.215 35 L C 1.762 178.620 176.870 -0.021 0.000 1.117 35 L CA 1.801 56.621 54.840 -0.033 0.000 0.782 35 L CB -0.808 41.232 42.059 -0.031 0.000 0.914 35 L HN 0.285 nan 8.230 nan 0.000 0.441 36 K N -0.671 119.718 120.400 -0.019 0.000 2.280 36 K HA -0.130 4.190 4.320 0.000 0.000 0.202 36 K C 0.864 177.460 176.600 -0.006 0.000 1.047 36 K CA 1.341 57.621 56.287 -0.011 0.000 0.942 36 K CB -0.016 32.478 32.500 -0.010 0.000 0.739 36 K HN 0.354 nan 8.250 nan 0.000 0.457 37 D N -0.229 120.168 120.400 -0.006 0.000 2.369 37 D HA 0.018 4.658 4.640 0.000 0.000 0.211 37 D C -0.298 176.005 176.300 0.006 0.000 1.077 37 D CA 0.106 54.108 54.000 0.003 0.000 0.842 37 D CB 0.447 41.252 40.800 0.009 0.000 0.947 37 D HN -0.157 nan 8.370 nan 0.000 0.509 38 V N 1.420 121.334 119.914 -0.000 0.000 2.479 38 V HA 0.027 4.147 4.120 0.000 0.000 0.281 38 V C 1.598 177.695 176.094 0.004 0.000 1.031 38 V CA 0.748 63.050 62.300 0.003 0.000 1.038 38 V CB 1.422 33.243 31.823 -0.003 0.000 0.981 38 V HN 0.093 nan 8.190 nan 0.000 0.478 39 T N 3.964 118.523 114.554 0.008 0.000 3.000 39 T HA 0.141 4.491 4.350 0.000 0.000 0.248 39 T C 0.571 175.275 174.700 0.007 0.000 1.034 39 T CA 0.419 62.523 62.100 0.008 0.000 1.060 39 T CB -0.068 68.806 68.868 0.010 0.000 0.983 39 T HN 0.836 nan 8.240 nan 0.000 0.482 40 N N 0.013 118.718 118.700 0.008 0.000 2.934 40 N HA 0.228 4.968 4.740 0.000 0.000 0.253 40 N C -0.586 174.928 175.510 0.007 0.000 1.466 40 N CA -0.666 52.388 53.050 0.007 0.000 0.858 40 N CB 0.755 39.246 38.487 0.007 0.000 1.459 40 N HN 0.139 nan 8.380 nan 0.000 0.532 41 L N 0.271 121.498 121.223 0.005 0.000 2.818 41 L HA 0.379 4.719 4.340 0.000 0.000 0.243 41 L C 1.400 178.273 176.870 0.006 0.000 1.185 41 L CA 0.129 54.972 54.840 0.005 0.000 0.988 41 L CB -0.712 41.347 42.059 0.001 0.000 1.292 41 L HN 0.990 nan 8.230 nan 0.000 0.519 42 G N 0.696 109.501 108.800 0.009 0.000 2.527 42 G HA2 -0.265 3.695 3.960 0.000 0.000 0.268 42 G HA3 -0.265 3.695 3.960 0.000 0.000 0.268 42 G C -0.263 174.641 174.900 0.007 0.000 1.175 42 G CA -0.272 44.833 45.100 0.009 0.000 0.962 42 G HN -0.036 nan 8.290 nan 0.000 0.560 43 V N 2.787 122.705 119.914 0.007 0.000 2.547 43 V HA 0.573 4.693 4.120 0.000 0.000 0.299 43 V C -1.558 174.538 176.094 0.003 0.000 1.040 43 V CA -0.884 61.419 62.300 0.005 0.000 0.913 43 V CB 1.477 33.303 31.823 0.006 0.000 0.992 43 V HN 0.713 nan 8.190 nan 0.000 0.449 44 P HA 0.222 nan 4.420 nan 0.000 0.265 44 P C -0.590 176.711 177.300 0.001 0.000 1.193 44 P CA -0.023 63.077 63.100 0.000 0.000 0.765 44 P CB 0.362 32.061 31.700 -0.001 0.000 0.823 45 L N 4.580 125.804 121.223 0.001 0.000 2.421 45 L HA 0.378 4.718 4.340 0.000 0.000 0.263 45 L C -1.383 175.488 176.870 0.002 0.000 1.122 45 L CA -1.889 52.953 54.840 0.003 0.000 0.804 45 L CB 0.141 42.203 42.059 0.005 0.000 1.150 45 L HN 0.370 nan 8.230 nan 0.000 0.457 46 P HA 0.085 nan 4.420 nan 0.000 0.270 46 P C -0.537 176.763 177.300 0.000 0.000 1.223 46 P CA -0.335 62.765 63.100 -0.001 0.000 0.785 46 P CB 0.352 32.051 31.700 -0.002 0.000 0.923 47 T N 1.752 116.302 114.554 -0.007 0.000 2.901 47 T HA 0.224 4.574 4.350 0.000 0.000 0.301 47 T C 0.602 175.294 174.700 -0.013 0.000 1.012 47 T CA -0.247 61.849 62.100 -0.007 0.000 1.135 47 T CB 0.046 68.906 68.868 -0.013 0.000 0.936 47 T HN 0.184 nan 8.240 nan 0.000 0.539 48 L N 3.821 125.048 121.223 0.007 0.000 2.417 48 L HA 0.222 4.562 4.340 0.000 0.000 0.268 48 L C 1.665 178.463 176.870 -0.121 0.000 1.158 48 L CA -0.858 53.983 54.840 0.001 0.000 0.819 48 L CB 0.561 42.711 42.059 0.152 0.000 1.112 48 L HN 0.580 nan 8.230 nan 0.000 0.458 49 K N 1.618 121.789 120.400 -0.382 0.000 2.209 49 K HA -0.087 4.233 4.320 0.000 0.000 0.204 49 K C -0.004 176.363 176.600 -0.388 0.000 1.048 49 K CA 1.162 57.166 56.287 -0.471 0.000 0.940 49 K CB -0.447 31.658 32.500 -0.659 0.000 0.729 49 K HN 0.338 nan 8.250 nan 0.000 0.451 50 Y N 1.719 122.037 120.300 0.030 0.000 2.335 50 Y HA 0.221 4.771 4.550 -0.000 0.000 0.331 50 Y C 0.730 176.663 175.900 0.056 0.000 1.094 50 Y CA -0.799 57.324 58.100 0.038 0.000 1.253 50 Y CB 0.351 38.836 38.460 0.042 0.000 1.203 50 Y HN -0.248 nan 8.280 nan 0.000 0.508 51 K N 1.727 122.236 120.400 0.182 0.000 2.202 51 K HA 0.179 4.499 4.320 0.000 0.000 0.264 51 K C -1.280 175.434 176.600 0.190 0.000 1.010 51 K CA -0.409 55.967 56.287 0.150 0.000 0.940 51 K CB 0.437 32.991 32.500 0.090 0.000 0.983 51 K HN 0.649 nan 8.250 nan 0.000 0.475 52 Y N 1.770 122.102 120.300 0.054 0.000 2.341 52 Y HA 0.343 4.893 4.550 0.000 0.000 0.337 52 Y C -0.441 175.474 175.900 0.026 0.000 1.014 52 Y CA -0.096 58.027 58.100 0.039 0.000 1.111 52 Y CB 0.891 39.372 38.460 0.034 0.000 1.194 52 Y HN 0.476 nan 8.280 nan 0.000 0.462 53 K N 3.324 123.389 120.400 -0.559 0.000 2.137 53 K HA 0.595 4.915 4.320 0.000 0.000 0.251 53 K C -1.414 174.879 176.600 -0.511 0.000 1.048 53 K CA -0.978 55.083 56.287 -0.377 0.000 0.873 53 K CB 2.273 34.668 32.500 -0.175 0.000 1.442 53 K HN 0.744 nan 8.250 nan 0.000 0.467 54 Q N 0.000 119.651 119.800 -0.248 0.000 2.315 54 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 54 Q CA 0.000 55.696 55.803 -0.178 0.000 1.022 54 Q CB 0.000 28.649 28.738 -0.148 0.000 1.108 54 Q HN 0.000 nan 8.270 nan 0.000 0.481