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 3cc4_1_U DATA FIRST_RESID 4 DATA SEQUENCE RECDYCGTDI EPGTGTMFVH KDGATTHFCS SKCENNADLG REARNLEWTD DATA SEQUENCE TAR 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 R HA 0.000 nan 4.340 nan 0.000 0.208 4 R C 0.000 176.278 176.300 -0.037 0.000 0.893 4 R CA 0.000 56.059 56.100 -0.068 0.000 0.921 4 R CB 0.000 30.226 30.300 -0.123 0.000 0.687 5 E N 0.552 120.723 120.200 -0.048 0.000 2.266 5 E HA 0.272 4.622 4.350 -0.000 0.000 0.268 5 E C -1.154 175.450 176.600 0.007 0.000 0.879 5 E CA -0.657 55.736 56.400 -0.011 0.000 0.762 5 E CB 2.133 31.823 29.700 -0.017 0.000 1.199 5 E HN 0.537 nan 8.360 nan 0.000 0.422 6 C N 4.496 123.827 119.300 0.051 0.000 2.651 6 C HA 0.089 4.549 4.460 -0.000 0.000 0.410 6 C C 0.929 175.950 174.990 0.051 0.000 1.372 6 C CA -0.347 58.725 59.018 0.089 0.000 1.707 6 C CB -0.774 27.063 27.740 0.162 0.000 2.501 6 C HN 0.743 nan 8.230 nan 0.000 0.598 7 D N 2.918 123.324 120.400 0.010 0.000 2.392 7 D HA -0.062 4.578 4.640 -0.000 0.000 0.228 7 D C 0.875 177.182 176.300 0.012 0.000 1.003 7 D CA 1.244 55.230 54.000 -0.024 0.000 0.917 7 D CB 0.073 40.837 40.800 -0.060 0.000 0.890 7 D HN 0.880 nan 8.370 nan 0.000 0.532 8 Y N 0.367 120.627 120.300 -0.067 0.000 2.543 8 Y HA -0.049 4.501 4.550 -0.000 0.000 0.249 8 Y C 2.499 178.391 175.900 -0.012 0.000 1.081 8 Y CA 0.852 58.958 58.100 0.010 0.000 1.336 8 Y CB -0.605 37.969 38.460 0.189 0.000 1.208 8 Y HN 0.113 nan 8.280 nan 0.000 0.502 9 C N 0.071 119.455 119.300 0.139 0.000 2.457 9 C HA 0.383 4.843 4.460 -0.000 0.000 0.278 9 C C 2.010 176.966 174.990 -0.058 0.000 1.309 9 C CA 0.929 59.922 59.018 -0.043 0.000 1.735 9 C CB -0.596 27.222 27.740 0.129 0.000 1.992 9 C HN 1.040 nan 8.230 nan 0.000 0.493 10 G N 0.358 109.166 108.800 0.013 0.000 2.184 10 G HA2 -0.099 3.861 3.960 -0.000 0.000 0.206 10 G HA3 -0.099 3.861 3.960 -0.000 0.000 0.206 10 G C 0.147 175.062 174.900 0.025 0.000 0.995 10 G CA 0.627 45.725 45.100 -0.004 0.000 0.651 10 G HN 1.143 nan 8.290 nan 0.000 0.511 11 T N -0.715 113.878 114.554 0.064 0.000 2.849 11 T HA 0.540 4.890 4.350 -0.000 0.000 0.284 11 T C -0.320 174.417 174.700 0.062 0.000 1.004 11 T CA -0.303 61.838 62.100 0.069 0.000 1.021 11 T CB 1.775 70.705 68.868 0.103 0.000 1.013 11 T HN 0.032 nan 8.240 nan 0.000 0.527 12 D N 1.298 121.728 120.400 0.050 0.000 2.343 12 D HA 0.246 4.886 4.640 -0.000 0.000 0.255 12 D C 0.311 176.643 176.300 0.054 0.000 1.187 12 D CA -0.113 53.911 54.000 0.040 0.000 0.875 12 D CB 0.565 41.381 40.800 0.028 0.000 1.136 12 D HN 0.496 nan 8.370 nan 0.000 0.469 13 I N 1.986 122.590 120.570 0.056 0.000 2.517 13 I HA -0.058 4.112 4.170 -0.000 0.000 0.285 13 I C 1.037 177.186 176.117 0.054 0.000 1.106 13 I CA -0.280 61.063 61.300 0.072 0.000 1.402 13 I CB 0.312 38.363 38.000 0.085 0.000 1.399 13 I HN 0.225 nan 8.210 nan 0.000 0.535 14 E N 10.665 130.898 120.200 0.056 0.000 2.417 14 E HA 0.088 4.438 4.350 -0.000 0.000 0.261 14 E C -2.185 174.440 176.600 0.043 0.000 1.000 14 E CA -1.319 55.107 56.400 0.043 0.000 0.919 14 E CB 0.417 30.142 29.700 0.042 0.000 0.955 14 E HN 0.229 nan 8.360 nan 0.000 0.455 15 P HA 0.094 nan 4.420 nan 0.000 0.266 15 P C 0.335 177.655 177.300 0.035 0.000 1.195 15 P CA 0.768 63.888 63.100 0.033 0.000 0.768 15 P CB 0.752 32.466 31.700 0.024 0.000 0.838 16 G N 0.943 109.767 108.800 0.040 0.000 2.149 16 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.235 16 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.235 16 G C -0.012 174.913 174.900 0.041 0.000 1.018 16 G CA 0.139 45.261 45.100 0.037 0.000 0.728 16 G HN 0.758 nan 8.290 nan 0.000 0.508 17 T N -1.249 113.337 114.554 0.053 0.000 2.843 17 T HA 0.899 5.249 4.350 -0.000 0.000 0.302 17 T C 0.417 175.167 174.700 0.083 0.000 1.232 17 T CA 0.802 62.937 62.100 0.059 0.000 1.009 17 T CB 1.935 70.836 68.868 0.055 0.000 1.254 17 T HN 2.178 nan 8.240 nan 0.000 0.504 18 G N 0.935 109.788 108.800 0.088 0.000 2.707 18 G HA2 0.161 4.121 3.960 -0.000 0.000 0.686 18 G HA3 0.161 4.121 3.960 -0.000 0.000 0.686 18 G C -0.791 174.183 174.900 0.123 0.000 1.315 18 G CA -0.497 44.676 45.100 0.123 0.000 0.832 18 G HN 0.903 nan 8.290 nan 0.000 0.573 19 T N 0.840 115.492 114.554 0.163 0.000 2.900 19 T HA 0.690 5.040 4.350 -0.000 0.000 0.295 19 T C 0.063 174.876 174.700 0.187 0.000 1.044 19 T CA -0.496 61.694 62.100 0.151 0.000 0.995 19 T CB 1.845 70.787 68.868 0.124 0.000 1.072 19 T HN 0.793 nan 8.240 nan 0.000 0.473 20 M N 3.678 123.329 119.600 0.086 0.000 2.125 20 M HA 0.523 5.003 4.480 -0.000 0.000 0.321 20 M C -1.744 174.602 176.300 0.075 0.000 0.983 20 M CA -0.880 54.381 55.300 -0.065 0.000 0.934 20 M CB 0.669 33.091 32.600 -0.297 0.000 1.542 20 M HN 0.660 nan 8.290 nan 0.000 0.424 21 F N 5.833 125.784 119.950 0.002 0.000 2.411 21 F HA 0.498 5.025 4.527 -0.000 0.000 0.350 21 F C -1.066 174.687 175.800 -0.078 0.000 1.114 21 F CA -0.494 57.500 58.000 -0.010 0.000 1.135 21 F CB 0.931 39.990 39.000 0.098 0.000 1.120 21 F HN 0.253 nan 8.300 nan 0.000 0.495 22 V N 6.938 126.408 119.914 -0.740 0.000 2.333 22 V HA 0.224 4.344 4.120 -0.000 0.000 0.274 22 V C 0.423 175.979 176.094 -0.897 0.000 1.028 22 V CA -0.765 61.203 62.300 -0.554 0.000 0.851 22 V CB 0.309 31.949 31.823 -0.305 0.000 1.000 22 V HN 0.702 nan 8.190 nan 0.000 0.456 23 H N 2.943 121.673 119.070 -0.567 0.000 2.660 23 H HA 0.138 4.694 4.556 -0.000 0.000 0.374 23 H C 1.079 176.287 175.328 -0.200 0.000 1.291 23 H CA -0.037 55.807 56.048 -0.340 0.000 1.437 23 H CB 1.515 31.246 29.762 -0.052 0.000 1.509 23 H HN 0.526 nan 8.280 nan 0.000 0.614 24 K N 0.469 120.900 120.400 0.052 0.000 2.063 24 K HA -0.173 4.147 4.320 -0.000 0.000 0.208 24 K C 1.227 177.837 176.600 0.017 0.000 1.048 24 K CA 2.081 58.382 56.287 0.022 0.000 0.928 24 K CB -0.122 32.409 32.500 0.052 0.000 0.713 24 K HN 0.623 nan 8.250 nan 0.000 0.442 25 D N -1.802 118.618 120.400 0.034 0.000 2.310 25 D HA -0.049 4.591 4.640 -0.000 0.000 0.212 25 D C 1.187 177.486 176.300 -0.002 0.000 0.965 25 D CA 1.236 55.242 54.000 0.010 0.000 0.879 25 D CB 0.074 40.875 40.800 0.002 0.000 0.921 25 D HN 0.459 nan 8.370 nan 0.000 0.510 26 G N -0.771 108.028 108.800 -0.001 0.000 2.229 26 G HA2 -0.040 3.920 3.960 -0.000 0.000 0.189 26 G HA3 -0.040 3.920 3.960 -0.000 0.000 0.189 26 G C 0.469 175.365 174.900 -0.006 0.000 1.000 26 G CA 0.075 45.166 45.100 -0.014 0.000 0.663 26 G HN 0.741 nan 8.290 nan 0.000 0.493 27 A N 0.245 123.066 122.820 0.001 0.000 2.483 27 A HA 0.613 4.933 4.320 -0.000 0.000 0.238 27 A C 0.519 178.163 177.584 0.101 0.000 1.070 27 A CA 1.521 53.551 52.037 -0.012 0.000 0.770 27 A CB 0.372 19.270 19.000 -0.170 0.000 1.008 27 A HN 0.720 nan 8.150 nan 0.000 0.497 28 T N 1.699 116.302 114.554 0.081 0.000 2.807 28 T HA 0.595 4.945 4.350 -0.000 0.000 0.279 28 T C -0.544 174.219 174.700 0.105 0.000 0.993 28 T CA -0.118 62.030 62.100 0.080 0.000 0.970 28 T CB 1.168 70.050 68.868 0.024 0.000 0.950 28 T HN 0.631 nan 8.240 nan 0.000 0.441 29 T N 3.511 118.111 114.554 0.076 0.000 2.864 29 T HA 0.326 4.676 4.350 -0.000 0.000 0.299 29 T C -0.756 173.799 174.700 -0.242 0.000 1.011 29 T CA -0.668 61.406 62.100 -0.043 0.000 0.975 29 T CB 0.283 69.162 68.868 0.020 0.000 0.962 29 T HN 0.498 nan 8.240 nan 0.000 0.448 30 H N 1.930 120.900 119.070 -0.167 0.000 2.620 30 H HA 0.489 5.045 4.556 -0.000 0.000 0.313 30 H C -0.615 174.614 175.328 -0.164 0.000 1.075 30 H CA -0.033 55.972 56.048 -0.072 0.000 1.397 30 H CB 0.325 30.079 29.762 -0.012 0.000 1.446 30 H HN 0.484 nan 8.280 nan 0.000 0.493 31 F N 1.044 121.097 119.950 0.172 0.000 2.480 31 F HA 0.172 4.699 4.527 -0.000 0.000 0.329 31 F C 1.239 177.111 175.800 0.119 0.000 1.091 31 F CA -0.839 57.238 58.000 0.129 0.000 0.972 31 F CB 1.252 40.283 39.000 0.052 0.000 1.150 31 F HN 0.703 nan 8.300 nan 0.000 0.467 32 C N -0.788 118.715 119.300 0.339 0.000 2.485 32 C HA 0.328 4.788 4.460 -0.000 0.000 0.278 32 C C 0.864 175.956 174.990 0.169 0.000 1.356 32 C CA 0.562 59.712 59.018 0.220 0.000 1.747 32 C CB -1.198 26.661 27.740 0.197 0.000 2.001 32 C HN 0.747 nan 8.230 nan 0.000 0.501 33 S N 0.059 115.857 115.700 0.163 0.000 2.705 33 S HA 0.521 4.991 4.470 -0.000 0.000 0.280 33 S C 0.528 175.116 174.600 -0.020 0.000 1.174 33 S CA 0.394 58.635 58.200 0.068 0.000 0.823 33 S CB 1.055 64.292 63.200 0.062 0.000 1.162 33 S HN 0.749 nan 8.310 nan 0.000 0.487 34 S N 0.401 116.061 115.700 -0.067 0.000 2.406 34 S HA -0.033 4.437 4.470 -0.000 0.000 0.228 34 S C 1.653 176.153 174.600 -0.165 0.000 1.020 34 S CA 0.906 59.020 58.200 -0.143 0.000 0.965 34 S CB -0.659 62.475 63.200 -0.110 0.000 0.798 34 S HN 0.739 nan 8.310 nan 0.000 0.488 35 K N 0.619 120.958 120.400 -0.100 0.000 2.063 35 K HA -0.104 4.216 4.320 -0.000 0.000 0.208 35 K C 1.944 178.522 176.600 -0.037 0.000 1.048 35 K CA 1.727 57.962 56.287 -0.086 0.000 0.928 35 K CB -0.515 31.920 32.500 -0.109 0.000 0.713 35 K HN 0.496 nan 8.250 nan 0.000 0.442 36 C N 1.103 120.408 119.300 0.008 0.000 2.450 36 C HA 0.007 4.467 4.460 -0.000 0.000 0.279 36 C C 2.245 176.895 174.990 -0.565 0.000 1.335 36 C CA 0.497 59.481 59.018 -0.057 0.000 1.749 36 C CB -0.646 27.267 27.740 0.289 0.000 1.963 36 C HN 0.556 nan 8.230 nan 0.000 0.501 37 E N 1.071 120.838 120.200 -0.722 0.000 2.072 37 E HA -0.151 4.199 4.350 -0.000 0.000 0.191 37 E C 1.739 177.953 176.600 -0.644 0.000 0.985 37 E CA 0.924 56.632 56.400 -1.153 0.000 0.801 37 E CB -0.219 28.891 29.700 -0.983 0.000 0.750 37 E HN 0.618 nan 8.360 nan 0.000 0.452 38 N N 0.917 119.376 118.700 -0.401 0.000 2.270 38 N HA -0.089 4.651 4.740 -0.000 0.000 0.181 38 N C 1.316 176.726 175.510 -0.168 0.000 1.016 38 N CA 0.850 53.752 53.050 -0.247 0.000 0.870 38 N CB -0.221 38.163 38.487 -0.171 0.000 0.979 38 N HN 0.147 nan 8.380 nan 0.000 0.431 39 N N 0.746 119.354 118.700 -0.154 0.000 2.300 39 N HA 0.035 4.775 4.740 -0.000 0.000 0.179 39 N C 1.664 177.159 175.510 -0.024 0.000 1.016 39 N CA 0.938 53.987 53.050 -0.002 0.000 0.876 39 N CB -0.056 38.559 38.487 0.215 0.000 0.979 39 N HN 0.187 nan 8.380 nan 0.000 0.432 40 A N 0.499 123.164 122.820 -0.257 0.000 1.968 40 A HA -0.083 4.237 4.320 -0.000 0.000 0.217 40 A C 1.375 178.937 177.584 -0.036 0.000 1.169 40 A CA 1.319 53.303 52.037 -0.087 0.000 0.638 40 A CB -0.181 18.733 19.000 -0.144 0.000 0.812 40 A HN 0.100 nan 8.150 nan 0.000 0.446 41 D N -0.182 120.135 120.400 -0.138 0.000 2.312 41 D HA -0.007 4.633 4.640 -0.000 0.000 0.211 41 D C 1.453 177.723 176.300 -0.050 0.000 0.964 41 D CA 0.608 54.537 54.000 -0.119 0.000 0.877 41 D CB -0.107 40.580 40.800 -0.188 0.000 0.924 41 D HN 0.434 nan 8.370 nan 0.000 0.515 42 L N -0.689 120.520 121.223 -0.023 0.000 2.591 42 L HA 0.172 4.512 4.340 -0.000 0.000 0.228 42 L C 1.515 178.408 176.870 0.039 0.000 1.133 42 L CA 0.315 55.160 54.840 0.009 0.000 0.880 42 L CB -0.013 42.059 42.059 0.022 0.000 1.033 42 L HN 0.110 nan 8.230 nan 0.000 0.450 43 G N 0.543 109.376 108.800 0.054 0.000 2.179 43 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.260 43 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.260 43 G C 0.362 175.322 174.900 0.099 0.000 0.977 43 G CA -0.180 44.965 45.100 0.074 0.000 0.641 43 G HN 0.371 nan 8.290 nan 0.000 0.533 44 R N 0.909 121.487 120.500 0.130 0.000 2.438 44 R HA 0.437 4.777 4.340 -0.000 0.000 0.287 44 R C 0.042 176.459 176.300 0.195 0.000 1.077 44 R CA -0.027 56.163 56.100 0.150 0.000 1.034 44 R CB 0.640 31.050 30.300 0.184 0.000 0.993 44 R HN 0.477 nan 8.270 nan 0.000 0.459 45 E N 1.533 121.782 120.200 0.081 0.000 2.197 45 E HA 0.151 4.501 4.350 -0.000 0.000 0.281 45 E C 0.577 177.074 176.600 -0.171 0.000 0.995 45 E CA -0.333 56.061 56.400 -0.009 0.000 0.808 45 E CB 1.627 31.311 29.700 -0.026 0.000 1.093 45 E HN 0.697 nan 8.360 nan 0.000 0.394 46 A N 4.594 127.132 122.820 -0.470 0.000 1.940 46 A HA -0.308 4.012 4.320 -0.000 0.000 0.221 46 A C 1.936 179.260 177.584 -0.434 0.000 1.190 46 A CA 2.050 53.656 52.037 -0.718 0.000 0.647 46 A CB -0.620 17.790 19.000 -0.983 0.000 0.821 46 A HN 0.758 nan 8.150 nan 0.000 0.457 47 R N -0.878 119.450 120.500 -0.287 0.000 2.316 47 R HA 0.031 4.371 4.340 -0.000 0.000 0.202 47 R C 0.632 176.839 176.300 -0.156 0.000 1.029 47 R CA 1.204 57.182 56.100 -0.203 0.000 1.018 47 R CB -0.421 29.792 30.300 -0.145 0.000 0.888 47 R HN 0.426 nan 8.270 nan 0.000 0.471 48 N N 0.654 119.266 118.700 -0.146 0.000 2.373 48 N HA 0.121 4.861 4.740 -0.000 0.000 0.181 48 N C -0.085 175.372 175.510 -0.089 0.000 1.082 48 N CA 0.362 53.359 53.050 -0.088 0.000 0.885 48 N CB 0.514 38.973 38.487 -0.046 0.000 0.977 48 N HN 0.200 nan 8.380 nan 0.000 0.462 49 L N 1.267 122.383 121.223 -0.178 0.000 2.272 49 L HA 0.267 4.607 4.340 -0.000 0.000 0.289 49 L C 1.318 178.011 176.870 -0.296 0.000 1.032 49 L CA -0.344 54.365 54.840 -0.217 0.000 0.810 49 L CB 1.787 43.623 42.059 -0.372 0.000 1.205 49 L HN -0.082 nan 8.230 nan 0.000 0.422 50 E N 3.629 123.771 120.200 -0.096 0.000 2.209 50 E HA -0.195 4.155 4.350 -0.000 0.000 0.196 50 E C 1.488 178.091 176.600 0.006 0.000 0.993 50 E CA 1.608 57.989 56.400 -0.031 0.000 0.819 50 E CB 0.085 29.819 29.700 0.057 0.000 0.745 50 E HN 0.792 nan 8.360 nan 0.000 0.477 51 W N 0.723 122.035 121.300 0.019 0.000 2.584 51 W HA 0.097 4.757 4.660 -0.000 0.000 0.264 51 W C 0.464 176.999 176.519 0.027 0.000 1.264 51 W CA 0.173 57.533 57.345 0.025 0.000 1.306 51 W CB -0.858 28.623 29.460 0.034 0.000 1.110 51 W HN -0.279 nan 8.180 nan 0.000 0.606 52 T N 3.108 117.346 114.554 -0.527 0.000 2.901 52 T HA -0.027 4.323 4.350 -0.000 0.000 0.301 52 T C 0.652 175.224 174.700 -0.215 0.000 1.012 52 T CA 0.177 61.967 62.100 -0.518 0.000 1.135 52 T CB 1.132 69.473 68.868 -0.878 0.000 0.936 52 T HN -0.094 nan 8.240 nan 0.000 0.539 53 D N 2.238 122.572 120.400 -0.111 0.000 2.263 53 D HA -0.064 4.576 4.640 -0.000 0.000 0.208 53 D C 2.042 178.288 176.300 -0.091 0.000 0.971 53 D CA 1.162 55.126 54.000 -0.061 0.000 0.867 53 D CB 0.051 40.842 40.800 -0.015 0.000 0.929 53 D HN 0.531 nan 8.370 nan 0.000 0.492 54 T N -0.088 114.379 114.554 -0.145 0.000 2.737 54 T HA -0.073 4.277 4.350 -0.000 0.000 0.265 54 T C 1.993 176.613 174.700 -0.134 0.000 1.038 54 T CA 1.352 63.365 62.100 -0.144 0.000 1.144 54 T CB -0.244 68.505 68.868 -0.200 0.000 0.866 54 T HN 0.175 nan 8.240 nan 0.000 0.434 55 A N 2.615 125.334 122.820 -0.167 0.000 1.845 55 A HA -0.028 4.292 4.320 -0.000 0.000 0.215 55 A C 1.583 179.115 177.584 -0.087 0.000 1.195 55 A CA 0.963 52.919 52.037 -0.135 0.000 0.616 55 A CB -0.430 18.469 19.000 -0.168 0.000 0.832 55 A HN 0.667 nan 8.150 nan 0.000 0.443 56 R N 0.000 120.455 120.500 -0.076 0.000 0.000 56 R HA 0.000 4.340 4.340 -0.000 0.000 0.000 56 R CA 0.000 56.075 56.100 -0.041 0.000 0.000 56 R CB 0.000 30.289 30.300 -0.019 0.000 0.000 56 R HN 0.000 nan 8.270 nan 0.000 0.000