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 1kdd_1_F DATA FIRST_RESID 1 DATA SEQUENCE EVKQLEAEVE ELESEIWHLE NEVARLEKEN AECEA 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 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 1 E C 0.000 176.601 176.600 0.002 0.000 1.382 1 E CA 0.000 56.401 56.400 0.001 0.000 0.976 1 E CB 0.000 29.701 29.700 0.001 0.000 0.812 2 V N 2.526 122.440 119.914 0.001 0.000 2.332 2 V HA -0.242 3.878 4.120 0.000 0.000 0.248 2 V C 2.468 178.563 176.094 0.001 0.000 1.055 2 V CA 2.452 64.753 62.300 0.001 0.000 1.038 2 V CB -0.450 31.373 31.823 0.000 0.000 0.651 2 V HN 0.234 8.424 8.190 -0.000 0.000 0.450 3 K N -0.288 120.112 120.400 0.001 0.000 2.057 3 K HA -0.239 4.081 4.320 0.000 0.000 0.207 3 K C 2.401 179.002 176.600 0.002 0.000 1.049 3 K CA 1.881 58.168 56.287 0.001 0.000 0.931 3 K CB -0.215 32.285 32.500 0.000 0.000 0.714 3 K HN 0.560 8.810 8.250 -0.000 0.000 0.440 4 Q N 0.985 120.786 119.800 0.002 0.000 2.084 4 Q HA -0.107 4.233 4.340 0.000 0.000 0.202 4 Q C 2.121 178.123 176.000 0.004 0.000 0.978 4 Q CA 1.700 57.505 55.803 0.003 0.000 0.844 4 Q CB -0.825 27.915 28.738 0.003 0.000 0.898 4 Q HN 0.443 8.713 8.270 -0.000 0.000 0.426 5 L N 0.091 121.316 121.223 0.003 0.000 2.083 5 L HA -0.178 4.162 4.340 0.000 0.000 0.209 5 L C 2.654 179.527 176.870 0.004 0.000 1.083 5 L CA 1.587 56.430 54.840 0.004 0.000 0.752 5 L CB -0.227 41.834 42.059 0.003 0.000 0.899 5 L HN 0.555 8.785 8.230 -0.000 0.000 0.433 6 E N -0.266 119.935 120.200 0.003 0.000 2.265 6 E HA -0.194 4.156 4.350 0.000 0.000 0.196 6 E C 2.154 178.757 176.600 0.004 0.000 0.996 6 E CA 0.898 57.299 56.400 0.003 0.000 0.832 6 E CB -0.045 29.655 29.700 0.001 0.000 0.756 6 E HN 0.519 8.879 8.360 -0.000 0.000 0.491 7 A N 1.442 124.265 122.820 0.005 0.000 1.930 7 A HA -0.142 4.178 4.320 0.000 0.000 0.215 7 A C 2.267 179.857 177.584 0.009 0.000 1.176 7 A CA 1.645 53.686 52.037 0.006 0.000 0.632 7 A CB -0.709 18.294 19.000 0.005 0.000 0.819 7 A HN 0.331 8.481 8.150 -0.000 0.000 0.445 8 E N -0.441 119.764 120.200 0.009 0.000 2.077 8 E HA -0.069 4.281 4.350 0.000 0.000 0.193 8 E C 2.054 178.662 176.600 0.014 0.000 0.989 8 E CA 1.544 57.951 56.400 0.011 0.000 0.800 8 E CB -1.201 28.505 29.700 0.010 0.000 0.746 8 E HN 0.346 8.706 8.360 -0.000 0.000 0.452 9 V N 1.294 121.215 119.914 0.012 0.000 2.287 9 V HA -0.195 3.925 4.120 0.000 0.000 0.248 9 V C 3.027 179.131 176.094 0.017 0.000 1.053 9 V CA 2.765 65.073 62.300 0.014 0.000 1.027 9 V CB -0.915 30.913 31.823 0.009 0.000 0.646 9 V HN 0.801 8.991 8.190 -0.000 0.000 0.447 10 E N -0.098 120.111 120.200 0.014 0.000 2.110 10 E HA -0.267 4.083 4.350 0.000 0.000 0.193 10 E C 2.133 178.750 176.600 0.027 0.000 0.988 10 E CA 1.968 58.377 56.400 0.015 0.000 0.804 10 E CB -0.967 28.739 29.700 0.009 0.000 0.745 10 E HN 0.824 9.184 8.360 -0.000 0.000 0.458 11 E N 0.387 120.602 120.200 0.025 0.000 2.110 11 E HA 0.043 4.393 4.350 0.000 0.000 0.193 11 E C 2.185 178.811 176.600 0.043 0.000 0.988 11 E CA 1.168 57.587 56.400 0.031 0.000 0.804 11 E CB -0.627 29.087 29.700 0.022 0.000 0.745 11 E HN 0.575 8.935 8.360 -0.000 0.000 0.458 12 L N 0.031 121.278 121.223 0.040 0.000 2.109 12 L HA -0.108 4.232 4.340 0.000 0.000 0.207 12 L C 2.788 179.698 176.870 0.067 0.000 1.086 12 L CA 1.565 56.434 54.840 0.048 0.000 0.760 12 L CB -0.204 41.877 42.059 0.036 0.000 0.910 12 L HN 0.392 8.622 8.230 -0.000 0.000 0.437 13 E N -0.490 119.747 120.200 0.061 0.000 2.077 13 E HA -0.184 4.166 4.350 0.000 0.000 0.193 13 E C 2.317 178.994 176.600 0.130 0.000 0.989 13 E CA 1.443 57.887 56.400 0.074 0.000 0.800 13 E CB -0.066 29.656 29.700 0.038 0.000 0.746 13 E HN 0.342 8.702 8.360 -0.000 0.000 0.452 14 S N 0.783 116.557 115.700 0.123 0.000 2.383 14 S HA -0.189 4.281 4.470 0.000 0.000 0.227 14 S C 1.976 176.712 174.600 0.226 0.000 1.026 14 S CA 1.185 59.498 58.200 0.189 0.000 0.981 14 S CB -0.105 63.170 63.200 0.125 0.000 0.818 14 S HN 0.301 8.611 8.310 -0.000 0.000 0.472 15 E N 0.825 121.117 120.200 0.154 0.000 2.106 15 E HA -0.065 4.285 4.350 0.000 0.000 0.192 15 E C 1.880 178.585 176.600 0.176 0.000 0.984 15 E CA 0.813 57.308 56.400 0.158 0.000 0.806 15 E CB -0.148 29.613 29.700 0.102 0.000 0.750 15 E HN 0.471 8.831 8.360 -0.000 0.000 0.458 16 I N 0.696 121.361 120.570 0.158 0.000 2.226 16 I HA -0.245 3.925 4.170 0.000 0.000 0.245 16 I C 2.346 178.583 176.117 0.201 0.000 1.100 16 I CA 1.157 62.542 61.300 0.141 0.000 1.374 16 I CB -0.443 37.631 38.000 0.123 0.000 1.057 16 I HN 0.457 8.667 8.210 -0.000 0.000 0.413 17 W N 1.505 122.833 121.300 0.047 0.000 2.358 17 W HA -0.327 4.333 4.660 0.000 0.000 0.303 17 W C 2.620 179.174 176.519 0.060 0.000 1.208 17 W CA 1.970 59.340 57.345 0.043 0.000 1.274 17 W CB -0.372 29.116 29.460 0.045 0.000 1.138 17 W HN 0.272 8.452 8.180 -0.000 0.000 0.515 18 H N 0.856 119.870 119.070 -0.093 0.000 2.319 18 H HA -0.205 4.351 4.556 0.000 0.000 0.299 18 H C 2.332 177.528 175.328 -0.221 0.000 1.092 18 H CA 3.079 58.973 56.048 -0.257 0.000 1.302 18 H CB -0.819 28.887 29.762 -0.092 0.000 1.373 18 H HN 0.150 8.430 8.280 -0.000 0.000 0.497 19 L N 0.102 121.157 121.223 -0.280 0.000 2.083 19 L HA -0.132 4.208 4.340 0.000 0.000 0.209 19 L C 2.433 179.159 176.870 -0.240 0.000 1.083 19 L CA 1.626 56.291 54.840 -0.292 0.000 0.752 19 L CB -0.423 41.579 42.059 -0.095 0.000 0.899 19 L HN 0.462 8.692 8.230 -0.000 0.000 0.433 20 E N 0.117 120.216 120.200 -0.167 0.000 2.153 20 E HA -0.198 4.152 4.350 0.000 0.000 0.194 20 E C 1.806 178.258 176.600 -0.247 0.000 0.988 20 E CA 1.192 57.517 56.400 -0.125 0.000 0.811 20 E CB -0.165 29.547 29.700 0.019 0.000 0.746 20 E HN 0.600 8.960 8.360 -0.000 0.000 0.466 21 N N 0.432 118.859 118.700 -0.455 0.000 2.188 21 N HA -0.134 4.606 4.740 0.000 0.000 0.184 21 N C 1.732 177.040 175.510 -0.335 0.000 1.018 21 N CA 0.474 53.233 53.050 -0.486 0.000 0.858 21 N CB 0.128 38.210 38.487 -0.674 0.000 0.989 21 N HN 0.050 8.430 8.380 -0.000 0.000 0.426 22 E N 0.744 120.714 120.200 -0.384 0.000 2.153 22 E HA -0.098 4.252 4.350 0.000 0.000 0.194 22 E C 2.137 178.626 176.600 -0.183 0.000 0.988 22 E CA 0.542 56.767 56.400 -0.292 0.000 0.811 22 E CB -0.167 29.319 29.700 -0.358 0.000 0.746 22 E HN 0.183 8.543 8.360 -0.000 0.000 0.466 23 V N 1.419 121.233 119.914 -0.166 0.000 2.307 23 V HA -0.246 3.874 4.120 0.000 0.000 0.245 23 V C 2.446 178.486 176.094 -0.089 0.000 1.045 23 V CA 1.744 63.981 62.300 -0.104 0.000 1.024 23 V CB -0.831 30.945 31.823 -0.079 0.000 0.651 23 V HN 0.242 8.432 8.190 -0.000 0.000 0.449 24 A N 0.051 122.809 122.820 -0.102 0.000 1.865 24 A HA -0.308 4.012 4.320 0.000 0.000 0.217 24 A C 2.393 179.934 177.584 -0.073 0.000 1.191 24 A CA 2.409 54.399 52.037 -0.078 0.000 0.623 24 A CB -0.635 18.313 19.000 -0.087 0.000 0.826 24 A HN 0.497 8.647 8.150 -0.000 0.000 0.444 25 R N -0.432 120.011 120.500 -0.095 0.000 2.070 25 R HA -0.074 4.266 4.340 0.000 0.000 0.233 25 R C 2.043 178.307 176.300 -0.060 0.000 1.137 25 R CA 1.720 57.774 56.100 -0.077 0.000 0.945 25 R CB -0.451 29.794 30.300 -0.092 0.000 0.845 25 R HN 0.518 8.788 8.270 -0.000 0.000 0.430 26 L N 0.491 121.675 121.223 -0.066 0.000 2.191 26 L HA -0.156 4.184 4.340 0.000 0.000 0.212 26 L C 2.213 179.059 176.870 -0.039 0.000 1.103 26 L CA 1.368 56.177 54.840 -0.051 0.000 0.769 26 L CB -0.331 41.696 42.059 -0.054 0.000 0.908 26 L HN 0.352 8.582 8.230 -0.000 0.000 0.438 27 E N -0.306 119.870 120.200 -0.040 0.000 2.072 27 E HA -0.154 4.196 4.350 0.000 0.000 0.190 27 E C 2.132 178.717 176.600 -0.024 0.000 0.982 27 E CA 0.606 56.989 56.400 -0.030 0.000 0.803 27 E CB 0.141 29.824 29.700 -0.028 0.000 0.755 27 E HN 0.274 8.634 8.360 -0.000 0.000 0.453 28 K N 0.681 121.065 120.400 -0.027 0.000 2.057 28 K HA -0.144 4.177 4.320 0.000 0.000 0.206 28 K C 2.348 178.937 176.600 -0.020 0.000 1.050 28 K CA 1.569 57.843 56.287 -0.021 0.000 0.935 28 K CB -0.621 31.865 32.500 -0.023 0.000 0.715 28 K HN 0.266 8.516 8.250 -0.000 0.000 0.439 29 E N 2.277 122.463 120.200 -0.023 0.000 2.085 29 E HA -0.204 4.146 4.350 0.000 0.000 0.194 29 E C 1.787 178.377 176.600 -0.017 0.000 0.994 29 E CA 1.618 58.006 56.400 -0.020 0.000 0.801 29 E CB -0.696 28.990 29.700 -0.024 0.000 0.743 29 E HN 0.328 8.688 8.360 -0.000 0.000 0.453 30 N N 0.178 118.867 118.700 -0.018 0.000 2.106 30 N HA -0.001 4.739 4.740 0.000 0.000 0.188 30 N C 2.225 177.727 175.510 -0.012 0.000 1.029 30 N CA 1.728 54.769 53.050 -0.015 0.000 0.848 30 N CB -0.542 37.935 38.487 -0.016 0.000 1.007 30 N HN 0.493 8.873 8.380 -0.000 0.000 0.423 31 A N 1.034 123.847 122.820 -0.013 0.000 1.940 31 A HA -0.195 4.125 4.320 0.000 0.000 0.219 31 A C 2.312 179.891 177.584 -0.009 0.000 1.176 31 A CA 2.489 54.520 52.037 -0.010 0.000 0.631 31 A CB -0.981 18.013 19.000 -0.010 0.000 0.814 31 A HN 0.501 8.651 8.150 -0.000 0.000 0.446 32 E N -1.279 118.915 120.200 -0.010 0.000 2.072 32 E HA -0.209 4.141 4.350 0.000 0.000 0.191 32 E C 2.255 178.850 176.600 -0.008 0.000 0.985 32 E CA 1.387 57.782 56.400 -0.008 0.000 0.801 32 E CB -1.496 28.198 29.700 -0.009 0.000 0.750 32 E HN 0.750 9.110 8.360 -0.000 0.000 0.452 33 C N 0.509 119.804 119.300 -0.009 0.000 2.440 33 C HA 0.129 4.589 4.460 0.000 0.000 0.278 33 C C 2.953 177.939 174.990 -0.007 0.000 1.295 33 C CA 2.108 61.121 59.018 -0.008 0.000 1.738 33 C CB -0.816 26.918 27.740 -0.009 0.000 1.987 33 C HN 0.703 8.933 8.230 -0.000 0.000 0.492 34 E N 0.029 120.225 120.200 -0.007 0.000 2.516 34 E HA 0.457 4.807 4.350 0.000 0.000 0.199 34 E C 0.705 177.302 176.600 -0.005 0.000 1.069 34 E CA 0.921 57.317 56.400 -0.006 0.000 0.876 34 E CB -0.486 29.210 29.700 -0.006 0.000 0.843 34 E HN 0.915 9.275 8.360 -0.000 0.000 0.530 35 A N 0.000 122.817 122.820 -0.005 0.000 0.000 35 A HA 0.000 4.320 4.320 0.000 0.000 0.000 35 A CA 0.000 52.035 52.037 -0.004 0.000 0.000 35 A CB 0.000 18.997 19.000 -0.004 0.000 0.000 35 A HN 0.000 8.150 8.150 -0.000 0.000 0.000