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 1ec5_1_C DATA FIRST_RESID 1 DATA SEQUENCE DYLRELLKLE LQLIKQYREA LEYVKLPVLA KILEDEEKHI EWLETILG 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.380 176.300 0.133 0.000 2.045 1 D CA 0.000 54.058 54.000 0.096 0.000 0.868 1 D CB 0.000 40.846 40.800 0.076 0.000 0.688 2 Y N -0.321 119.987 120.300 0.013 0.000 2.510 2 Y HA 0.377 4.927 4.550 0.000 0.000 0.273 2 Y C 1.638 177.549 175.900 0.017 0.000 1.119 2 Y CA 0.166 58.274 58.100 0.013 0.000 1.286 2 Y CB -0.085 38.382 38.460 0.012 0.000 1.061 2 Y HN -0.126 nan 8.280 nan 0.000 0.542 3 L N -0.208 120.662 121.223 -0.588 0.000 2.357 3 L HA 0.239 4.579 4.340 0.001 0.000 0.211 3 L C 2.407 179.158 176.870 -0.198 0.000 1.075 3 L CA 0.276 54.814 54.840 -0.503 0.000 0.830 3 L CB -0.262 41.454 42.059 -0.572 0.000 0.996 3 L HN -0.033 nan 8.230 nan 0.000 0.467 4 R N 0.155 120.577 120.500 -0.130 0.000 2.073 4 R HA -0.151 4.190 4.340 0.001 0.000 0.234 4 R C 2.314 178.594 176.300 -0.034 0.000 1.134 4 R CA 1.142 57.208 56.100 -0.057 0.000 0.952 4 R CB -0.137 30.148 30.300 -0.026 0.000 0.850 4 R HN 0.103 nan 8.270 nan 0.000 0.433 5 E N 0.588 120.775 120.200 -0.022 0.000 2.077 5 E HA -0.149 4.201 4.350 0.001 0.000 0.193 5 E C 1.724 178.320 176.600 -0.006 0.000 0.989 5 E CA 1.053 57.452 56.400 -0.002 0.000 0.800 5 E CB -0.166 29.546 29.700 0.019 0.000 0.746 5 E HN 0.077 nan 8.360 nan 0.000 0.452 6 L N 0.380 121.589 121.223 -0.023 0.000 2.083 6 L HA -0.122 4.219 4.340 0.001 0.000 0.209 6 L C 2.453 179.316 176.870 -0.012 0.000 1.083 6 L CA 1.292 56.120 54.840 -0.019 0.000 0.752 6 L CB -0.900 41.129 42.059 -0.051 0.000 0.899 6 L HN 0.262 nan 8.230 nan 0.000 0.433 7 L N -1.199 120.010 121.223 -0.023 0.000 2.179 7 L HA -0.120 4.220 4.340 0.001 0.000 0.208 7 L C 2.332 179.200 176.870 -0.003 0.000 1.096 7 L CA 1.422 56.256 54.840 -0.010 0.000 0.779 7 L CB -0.493 41.556 42.059 -0.016 0.000 0.922 7 L HN 0.108 nan 8.230 nan 0.000 0.443 8 K N -0.338 120.059 120.400 -0.005 0.000 2.063 8 K HA -0.137 4.183 4.320 0.001 0.000 0.208 8 K C 1.963 178.564 176.600 0.002 0.000 1.048 8 K CA 1.901 58.187 56.287 -0.001 0.000 0.928 8 K CB -0.345 32.155 32.500 -0.001 0.000 0.713 8 K HN 0.340 nan 8.250 nan 0.000 0.442 9 L N 0.355 121.582 121.223 0.007 0.000 2.179 9 L HA -0.088 4.252 4.340 0.001 0.000 0.208 9 L C 2.344 179.225 176.870 0.020 0.000 1.096 9 L CA 0.763 55.609 54.840 0.010 0.000 0.779 9 L CB -0.174 41.894 42.059 0.014 0.000 0.922 9 L HN 0.053 nan 8.230 nan 0.000 0.443 10 E N 0.338 120.556 120.200 0.029 0.000 2.110 10 E HA -0.194 4.157 4.350 0.001 0.000 0.193 10 E C 2.023 178.641 176.600 0.030 0.000 0.988 10 E CA 1.158 57.587 56.400 0.048 0.000 0.804 10 E CB -0.101 29.630 29.700 0.052 0.000 0.745 10 E HN 0.133 nan 8.360 nan 0.000 0.458 11 L N 0.649 121.880 121.223 0.013 0.000 2.109 11 L HA -0.038 4.302 4.340 0.001 0.000 0.207 11 L C 2.223 179.094 176.870 0.003 0.000 1.086 11 L CA 1.600 56.442 54.840 0.004 0.000 0.760 11 L CB -0.734 41.324 42.059 -0.002 0.000 0.910 11 L HN 0.205 nan 8.230 nan 0.000 0.437 12 Q N -1.121 118.678 119.800 -0.001 0.000 2.084 12 Q HA -0.225 4.116 4.340 0.001 0.000 0.202 12 Q C 2.156 178.141 176.000 -0.026 0.000 0.978 12 Q CA 1.576 57.371 55.803 -0.013 0.000 0.844 12 Q CB -0.263 28.465 28.738 -0.016 0.000 0.898 12 Q HN 0.341 nan 8.270 nan 0.000 0.426 13 L N 1.477 122.690 121.223 -0.017 0.000 2.141 13 L HA -0.142 4.198 4.340 0.001 0.000 0.209 13 L C 2.110 179.009 176.870 0.049 0.000 1.094 13 L CA 1.236 56.054 54.840 -0.036 0.000 0.763 13 L CB -0.657 41.419 42.059 0.028 0.000 0.908 13 L HN 0.315 nan 8.230 nan 0.000 0.437 14 I N -1.674 118.948 120.570 0.088 0.000 2.617 14 I HA -0.199 3.972 4.170 0.001 0.000 0.256 14 I C 2.163 178.331 176.117 0.086 0.000 1.167 14 I CA 1.377 62.755 61.300 0.130 0.000 1.469 14 I CB -0.915 37.114 38.000 0.049 0.000 1.098 14 I HN 0.368 nan 8.210 nan 0.000 0.436 15 K N 0.765 121.182 120.400 0.029 0.000 2.057 15 K HA -0.170 4.151 4.320 0.001 0.000 0.206 15 K C 2.187 178.787 176.600 0.001 0.000 1.050 15 K CA 1.569 57.863 56.287 0.011 0.000 0.935 15 K CB -0.023 32.473 32.500 -0.006 0.000 0.715 15 K HN 0.504 nan 8.250 nan 0.000 0.439 16 Q N -0.829 118.942 119.800 -0.048 0.000 2.119 16 Q HA -0.172 4.168 4.340 0.001 0.000 0.201 16 Q C 1.961 177.906 176.000 -0.092 0.000 0.972 16 Q CA 1.548 57.290 55.803 -0.103 0.000 0.847 16 Q CB -0.143 28.479 28.738 -0.193 0.000 0.903 16 Q HN 0.431 nan 8.270 nan 0.000 0.433 17 Y N 0.539 120.834 120.300 -0.007 0.000 2.070 17 Y HA -0.238 4.312 4.550 0.000 0.000 0.279 17 Y C 2.684 178.580 175.900 -0.006 0.000 1.134 17 Y CA 0.826 58.919 58.100 -0.011 0.000 1.113 17 Y CB -0.028 38.417 38.460 -0.026 0.000 0.981 17 Y HN -0.004 nan 8.280 nan 0.000 0.487 18 R N 0.841 121.432 120.500 0.151 0.000 2.134 18 R HA -0.234 4.106 4.340 0.001 0.000 0.248 18 R C 1.959 178.298 176.300 0.065 0.000 1.143 18 R CA 1.831 57.979 56.100 0.080 0.000 0.957 18 R CB -0.790 29.539 30.300 0.048 0.000 0.867 18 R HN 0.536 nan 8.270 nan 0.000 0.441 19 E N -0.361 119.869 120.200 0.050 0.000 2.012 19 E HA -0.204 4.147 4.350 0.001 0.000 0.197 19 E C 1.980 178.627 176.600 0.077 0.000 1.007 19 E CA 1.603 58.030 56.400 0.044 0.000 0.816 19 E CB -0.258 29.454 29.700 0.019 0.000 0.762 19 E HN 0.366 nan 8.360 nan 0.000 0.451 20 A N 1.286 124.153 122.820 0.079 0.000 1.883 20 A HA -0.306 4.014 4.320 0.001 0.000 0.222 20 A C 2.227 179.875 177.584 0.108 0.000 1.339 20 A CA 2.135 54.236 52.037 0.107 0.000 0.692 20 A CB -1.306 17.755 19.000 0.102 0.000 0.845 20 A HN 0.310 nan 8.150 nan 0.000 0.467 21 L N -0.780 120.497 121.223 0.090 0.000 2.197 21 L HA -0.257 4.083 4.340 0.001 0.000 0.215 21 L C 2.677 179.585 176.870 0.064 0.000 1.095 21 L CA 1.602 56.478 54.840 0.060 0.000 0.764 21 L CB -0.491 41.598 42.059 0.050 0.000 0.897 21 L HN 0.499 nan 8.230 nan 0.000 0.436 22 E N -1.023 119.228 120.200 0.085 0.000 2.106 22 E HA -0.230 4.121 4.350 0.001 0.000 0.192 22 E C 1.753 178.439 176.600 0.143 0.000 0.984 22 E CA 1.364 57.816 56.400 0.087 0.000 0.806 22 E CB -0.095 29.648 29.700 0.071 0.000 0.750 22 E HN 0.634 nan 8.360 nan 0.000 0.458 23 Y N 0.692 120.996 120.300 0.007 0.000 2.170 23 Y HA -0.178 4.372 4.550 0.001 0.000 0.280 23 Y C 2.326 178.230 175.900 0.006 0.000 1.097 23 Y CA 0.847 58.950 58.100 0.005 0.000 1.087 23 Y CB -0.136 38.327 38.460 0.004 0.000 1.016 23 Y HN -0.239 nan 8.280 nan 0.000 0.485 24 V N 0.684 120.448 119.914 -0.249 0.000 2.255 24 V HA -0.190 3.931 4.120 0.001 0.000 0.243 24 V C 0.469 176.469 176.094 -0.157 0.000 1.038 24 V CA 1.791 63.855 62.300 -0.394 0.000 1.008 24 V CB -0.682 30.913 31.823 -0.380 0.000 0.645 24 V HN 0.504 nan 8.190 nan 0.000 0.449 25 K N 0.494 120.850 120.400 -0.075 0.000 5.961 25 K HA -0.164 4.157 4.320 0.001 0.000 0.797 25 K C -1.532 175.040 176.600 -0.046 0.000 1.742 25 K CA 0.206 56.469 56.287 -0.039 0.000 1.635 25 K CB -1.313 31.170 32.500 -0.028 0.000 2.213 25 K HN 0.445 nan 8.250 nan 0.000 0.300 26 L N 6.101 127.305 121.223 -0.032 0.000 2.381 26 L HA 0.299 4.639 4.340 0.001 0.000 0.274 26 L C -1.386 175.465 176.870 -0.031 0.000 0.988 26 L CA -2.364 52.456 54.840 -0.032 0.000 0.824 26 L CB 1.861 43.905 42.059 -0.026 0.000 1.263 26 L HN 0.288 nan 8.230 nan 0.000 0.410 27 P HA -0.233 nan 4.420 nan 0.000 0.219 27 P C 1.439 178.711 177.300 -0.048 0.000 1.151 27 P CA 1.034 64.113 63.100 -0.036 0.000 0.850 27 P CB 0.482 32.164 31.700 -0.030 0.000 0.784 28 V N -1.780 118.105 119.914 -0.048 0.000 2.992 28 V HA -0.049 4.072 4.120 0.001 0.000 0.250 28 V C 2.007 178.041 176.094 -0.100 0.000 1.090 28 V CA 0.788 63.049 62.300 -0.065 0.000 1.101 28 V CB -0.716 31.081 31.823 -0.043 0.000 0.743 28 V HN -0.053 nan 8.190 nan 0.000 0.468 29 L N 0.758 121.941 121.223 -0.067 0.000 2.131 29 L HA -0.017 4.323 4.340 0.001 0.000 0.210 29 L C 2.397 179.175 176.870 -0.153 0.000 1.092 29 L CA 2.292 57.088 54.840 -0.074 0.000 0.759 29 L CB -0.780 41.303 42.059 0.040 0.000 0.903 29 L HN 0.356 nan 8.230 nan 0.000 0.435 30 A N -2.259 120.495 122.820 -0.110 0.000 2.218 30 A HA -0.049 4.272 4.320 0.001 0.000 0.209 30 A C 2.184 179.680 177.584 -0.148 0.000 1.168 30 A CA 0.622 52.590 52.037 -0.114 0.000 0.804 30 A CB -0.193 18.767 19.000 -0.067 0.000 0.834 30 A HN 0.182 nan 8.150 nan 0.000 0.482 31 K N 0.507 120.811 120.400 -0.159 0.000 2.098 31 K HA 0.161 4.481 4.320 0.001 0.000 0.203 31 K C 1.539 178.007 176.600 -0.219 0.000 1.051 31 K CA 1.057 57.254 56.287 -0.150 0.000 0.957 31 K CB -0.414 32.021 32.500 -0.109 0.000 0.738 31 K HN 0.507 nan 8.250 nan 0.000 0.447 32 I N 0.713 121.088 120.570 -0.325 0.000 2.179 32 I HA -0.289 3.881 4.170 0.001 0.000 0.242 32 I C 2.251 178.076 176.117 -0.487 0.000 1.088 32 I CA 0.935 61.947 61.300 -0.480 0.000 1.357 32 I CB -0.410 37.069 38.000 -0.869 0.000 1.051 32 I HN 0.153 nan 8.210 nan 0.000 0.409 33 L N 1.267 122.207 121.223 -0.471 0.000 1.990 33 L HA -0.274 4.066 4.340 0.001 0.000 0.213 33 L C 2.545 179.275 176.870 -0.234 0.000 1.072 33 L CA 2.196 56.870 54.840 -0.276 0.000 0.755 33 L CB -0.652 41.311 42.059 -0.160 0.000 0.889 33 L HN 0.371 nan 8.230 nan 0.000 0.432 34 E N -0.288 119.786 120.200 -0.210 0.000 2.048 34 E HA -0.289 4.061 4.350 0.001 0.000 0.202 34 E C 1.808 178.244 176.600 -0.274 0.000 1.021 34 E CA 1.802 58.087 56.400 -0.193 0.000 0.825 34 E CB -0.149 29.465 29.700 -0.143 0.000 0.756 34 E HN 0.520 nan 8.360 nan 0.000 0.454 35 D N 0.415 120.631 120.400 -0.306 0.000 2.127 35 D HA -0.182 4.458 4.640 0.001 0.000 0.190 35 D C 1.922 177.750 176.300 -0.787 0.000 1.000 35 D CA 1.135 54.873 54.000 -0.437 0.000 0.839 35 D CB -0.278 40.335 40.800 -0.313 0.000 0.955 35 D HN 0.025 nan 8.370 nan 0.000 0.446 36 E N 0.638 120.479 120.200 -0.598 0.000 2.171 36 E HA -0.180 4.171 4.350 0.001 0.000 0.197 36 E C 1.956 178.295 176.600 -0.436 0.000 0.997 36 E CA 0.878 56.973 56.400 -0.510 0.000 0.810 36 E CB -0.191 29.402 29.700 -0.178 0.000 0.738 36 E HN 0.499 nan 8.360 nan 0.000 0.467 37 E N -0.077 119.900 120.200 -0.371 0.000 2.158 37 E HA -0.129 4.222 4.350 0.001 0.000 0.191 37 E C 1.885 178.250 176.600 -0.391 0.000 0.982 37 E CA 0.989 57.216 56.400 -0.288 0.000 0.823 37 E CB -0.050 29.528 29.700 -0.202 0.000 0.766 37 E HN 0.340 nan 8.360 nan 0.000 0.468 38 K N 0.495 120.540 120.400 -0.592 0.000 2.057 38 K HA -0.130 4.191 4.320 0.001 0.000 0.206 38 K C 1.751 177.564 176.600 -1.312 0.000 1.050 38 K CA 1.447 57.169 56.287 -0.941 0.000 0.935 38 K CB -0.532 31.344 32.500 -1.039 0.000 0.715 38 K HN 0.305 nan 8.250 nan 0.000 0.439 39 H N 1.431 119.923 119.070 -0.963 0.000 2.352 39 H HA -0.114 4.442 4.556 0.001 0.000 0.299 39 H C 2.383 177.565 175.328 -0.244 0.000 1.097 39 H CA 1.338 57.073 56.048 -0.522 0.000 1.311 39 H CB -0.463 29.160 29.762 -0.232 0.000 1.377 39 H HN 0.379 nan 8.280 nan 0.000 0.504 40 I N 0.176 120.677 120.570 -0.116 0.000 2.439 40 I HA -0.105 4.065 4.170 0.001 0.000 0.251 40 I C 1.838 177.930 176.117 -0.042 0.000 1.139 40 I CA 1.450 62.717 61.300 -0.054 0.000 1.438 40 I CB -0.317 37.649 38.000 -0.056 0.000 1.085 40 I HN 0.024 nan 8.210 nan 0.000 0.427 41 E N 0.083 120.217 120.200 -0.110 0.000 2.150 41 E HA -0.153 4.198 4.350 0.001 0.000 0.193 41 E C 1.722 178.427 176.600 0.176 0.000 0.985 41 E CA 1.470 57.863 56.400 -0.012 0.000 0.814 41 E CB -0.182 29.479 29.700 -0.064 0.000 0.752 41 E HN 0.623 nan 8.360 nan 0.000 0.466 42 W N 0.027 121.349 121.300 0.036 0.000 2.494 42 W HA 0.102 4.763 4.660 0.000 0.000 0.286 42 W C 1.771 178.294 176.519 0.006 0.000 1.218 42 W CA 0.164 57.525 57.345 0.026 0.000 1.313 42 W CB -0.927 28.558 29.460 0.041 0.000 1.105 42 W HN 0.106 nan 8.180 nan 0.000 0.561 43 L N 0.192 121.540 121.223 0.208 0.000 2.093 43 L HA -0.198 4.142 4.340 0.001 0.000 0.208 43 L C 2.498 179.404 176.870 0.061 0.000 1.085 43 L CA 1.631 56.526 54.840 0.092 0.000 0.755 43 L CB -0.673 41.409 42.059 0.038 0.000 0.904 43 L HN -0.100 nan 8.230 nan 0.000 0.435 44 E N -0.016 120.225 120.200 0.069 0.000 2.077 44 E HA -0.190 4.161 4.350 0.001 0.000 0.193 44 E C 2.005 178.641 176.600 0.060 0.000 0.989 44 E CA 1.929 58.359 56.400 0.051 0.000 0.800 44 E CB -0.124 29.603 29.700 0.045 0.000 0.746 44 E HN 0.270 nan 8.360 nan 0.000 0.452 45 T N 0.535 115.146 114.554 0.096 0.000 2.746 45 T HA -0.124 4.227 4.350 0.001 0.000 0.267 45 T C 1.850 176.580 174.700 0.049 0.000 1.039 45 T CA 1.528 63.672 62.100 0.075 0.000 1.142 45 T CB -0.300 68.621 68.868 0.088 0.000 0.866 45 T HN 0.168 nan 8.240 nan 0.000 0.444 46 I N 0.858 121.459 120.570 0.052 0.000 2.127 46 I HA -0.126 4.045 4.170 0.001 0.000 0.241 46 I C 1.809 177.935 176.117 0.015 0.000 1.075 46 I CA 0.900 62.215 61.300 0.026 0.000 1.334 46 I CB -0.449 37.558 38.000 0.013 0.000 1.040 46 I HN 0.146 nan 8.210 nan 0.000 0.405 47 L N 0.966 122.194 121.223 0.008 0.000 2.633 47 L HA 0.119 4.460 4.340 0.001 0.000 0.235 47 L C 1.266 178.144 176.870 0.014 0.000 1.163 47 L CA 0.915 55.757 54.840 0.003 0.000 0.859 47 L CB -2.364 39.691 42.059 -0.006 0.000 0.973 47 L HN 0.490 nan 8.230 nan 0.000 0.451 48 G N 0.000 108.812 108.800 0.020 0.000 5.446 48 G HA2 0.000 3.960 3.960 0.001 0.000 0.244 48 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 48 G CA 0.000 45.112 45.100 0.020 0.000 0.502 48 G HN 0.000 nan 8.290 nan 0.000 0.925