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 3cce_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 0.000 176.279 176.300 -0.035 0.000 0.893 4 R CA 0.000 56.057 56.100 -0.072 0.000 0.921 4 R CB 0.000 30.215 30.300 -0.142 0.000 0.687 5 E N 0.575 120.754 120.200 -0.035 0.000 2.212 5 E HA 0.240 4.590 4.350 -0.000 0.000 0.268 5 E C -0.900 175.709 176.600 0.016 0.000 0.902 5 E CA -0.664 55.736 56.400 -0.001 0.000 0.779 5 E CB 2.532 32.228 29.700 -0.006 0.000 1.172 5 E HN 0.428 nan 8.360 nan 0.000 0.409 6 C N 3.530 122.864 119.300 0.055 0.000 2.638 6 C HA 0.011 4.471 4.460 -0.000 0.000 0.410 6 C C 1.062 176.077 174.990 0.041 0.000 1.404 6 C CA -0.317 58.751 59.018 0.084 0.000 1.651 6 C CB -0.839 26.997 27.740 0.160 0.000 2.495 6 C HN 0.689 nan 8.230 nan 0.000 0.606 7 D N 2.922 123.315 120.400 -0.010 0.000 2.403 7 D HA -0.069 4.571 4.640 -0.000 0.000 0.227 7 D C 0.837 177.125 176.300 -0.020 0.000 0.995 7 D CA 1.252 55.228 54.000 -0.040 0.000 0.928 7 D CB 0.044 40.805 40.800 -0.065 0.000 0.887 7 D HN 0.904 nan 8.370 nan 0.000 0.529 8 Y N 0.110 120.348 120.300 -0.102 0.000 2.488 8 Y HA -0.040 4.510 4.550 -0.000 0.000 0.262 8 Y C 2.422 178.316 175.900 -0.011 0.000 1.108 8 Y CA 0.783 58.871 58.100 -0.020 0.000 1.299 8 Y CB -0.427 38.110 38.460 0.128 0.000 1.231 8 Y HN 0.110 nan 8.280 nan 0.000 0.507 9 C N 0.087 119.494 119.300 0.178 0.000 2.495 9 C HA 0.492 4.952 4.460 -0.000 0.000 0.275 9 C C 2.001 176.981 174.990 -0.018 0.000 1.392 9 C CA 0.663 59.691 59.018 0.016 0.000 1.766 9 C CB -0.448 27.426 27.740 0.224 0.000 1.933 9 C HN 1.009 nan 8.230 nan 0.000 0.519 10 G N 0.793 109.608 108.800 0.024 0.000 2.213 10 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.236 10 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.236 10 G C 0.325 175.245 174.900 0.033 0.000 0.991 10 G CA 0.901 46.004 45.100 0.005 0.000 0.629 10 G HN 1.160 nan 8.290 nan 0.000 0.517 11 T N -0.620 113.977 114.554 0.071 0.000 2.726 11 T HA 0.455 4.805 4.350 -0.000 0.000 0.294 11 T C -0.142 174.595 174.700 0.062 0.000 1.013 11 T CA 0.122 62.266 62.100 0.073 0.000 0.996 11 T CB 1.231 70.162 68.868 0.105 0.000 1.016 11 T HN 0.121 nan 8.240 nan 0.000 0.529 12 D N 1.112 121.543 120.400 0.051 0.000 2.325 12 D HA 0.215 4.855 4.640 -0.000 0.000 0.251 12 D C 0.214 176.544 176.300 0.050 0.000 1.196 12 D CA -0.038 53.985 54.000 0.039 0.000 0.866 12 D CB 0.650 41.467 40.800 0.027 0.000 1.101 12 D HN 0.485 nan 8.370 nan 0.000 0.476 13 I N 2.531 123.131 120.570 0.049 0.000 2.483 13 I HA -0.081 4.089 4.170 -0.000 0.000 0.291 13 I C 1.030 177.174 176.117 0.047 0.000 1.112 13 I CA -0.138 61.200 61.300 0.063 0.000 1.350 13 I CB 0.091 38.133 38.000 0.070 0.000 1.419 13 I HN 0.227 nan 8.210 nan 0.000 0.523 14 E N 10.873 131.102 120.200 0.049 0.000 2.558 14 E HA 0.013 4.363 4.350 -0.000 0.000 0.255 14 E C -2.099 174.523 176.600 0.036 0.000 0.968 14 E CA -1.078 55.344 56.400 0.038 0.000 0.939 14 E CB 0.370 30.092 29.700 0.038 0.000 0.921 14 E HN 0.253 nan 8.360 nan 0.000 0.477 15 P HA 0.053 nan 4.420 nan 0.000 0.266 15 P C 0.339 177.657 177.300 0.029 0.000 1.195 15 P CA 0.849 63.965 63.100 0.025 0.000 0.768 15 P CB 0.688 32.398 31.700 0.017 0.000 0.838 16 G N 1.070 109.890 108.800 0.034 0.000 2.182 16 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.248 16 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.248 16 G C -0.023 174.901 174.900 0.040 0.000 1.042 16 G CA 0.195 45.316 45.100 0.034 0.000 0.775 16 G HN 0.764 nan 8.290 nan 0.000 0.501 17 T N -1.334 113.251 114.554 0.052 0.000 2.816 17 T HA 0.903 5.253 4.350 -0.000 0.000 0.299 17 T C 0.545 175.296 174.700 0.085 0.000 1.230 17 T CA 0.804 62.939 62.100 0.059 0.000 1.007 17 T CB 1.800 70.701 68.868 0.055 0.000 1.289 17 T HN 2.162 nan 8.240 nan 0.000 0.508 18 G N 0.863 109.718 108.800 0.092 0.000 2.795 18 G HA2 0.072 4.032 3.960 -0.000 0.000 0.664 18 G HA3 0.072 4.032 3.960 -0.000 0.000 0.664 18 G C -0.683 174.298 174.900 0.135 0.000 1.381 18 G CA -0.417 44.760 45.100 0.129 0.000 0.853 18 G HN 0.923 nan 8.290 nan 0.000 0.545 19 T N 0.934 115.594 114.554 0.177 0.000 2.876 19 T HA 0.668 5.018 4.350 -0.000 0.000 0.289 19 T C 0.158 174.985 174.700 0.211 0.000 1.014 19 T CA -0.463 61.735 62.100 0.164 0.000 0.986 19 T CB 1.804 70.747 68.868 0.125 0.000 1.021 19 T HN 0.757 nan 8.240 nan 0.000 0.458 20 M N 3.664 123.327 119.600 0.106 0.000 2.149 20 M HA 0.539 5.019 4.480 -0.000 0.000 0.342 20 M C -1.716 174.630 176.300 0.077 0.000 1.068 20 M CA -0.909 54.358 55.300 -0.055 0.000 0.991 20 M CB 0.691 33.128 32.600 -0.273 0.000 1.596 20 M HN 0.676 nan 8.290 nan 0.000 0.439 21 F N 6.174 126.129 119.950 0.009 0.000 2.385 21 F HA 0.461 4.988 4.527 -0.000 0.000 0.360 21 F C -1.095 174.664 175.800 -0.069 0.000 1.122 21 F CA -0.608 57.392 58.000 -0.001 0.000 1.090 21 F CB 0.858 39.921 39.000 0.105 0.000 1.150 21 F HN 0.241 nan 8.300 nan 0.000 0.472 22 V N 7.290 126.771 119.914 -0.721 0.000 2.372 22 V HA 0.131 4.251 4.120 -0.000 0.000 0.261 22 V C 0.710 176.279 176.094 -0.874 0.000 1.055 22 V CA -0.549 61.416 62.300 -0.559 0.000 0.930 22 V CB -0.326 31.311 31.823 -0.310 0.000 1.031 22 V HN 0.694 nan 8.190 nan 0.000 0.479 23 H N 3.207 121.940 119.070 -0.561 0.000 2.767 23 H HA 0.045 4.601 4.556 -0.000 0.000 0.380 23 H C 1.210 176.424 175.328 -0.189 0.000 1.409 23 H CA 0.292 56.153 56.048 -0.312 0.000 1.463 23 H CB 1.322 31.076 29.762 -0.015 0.000 1.514 23 H HN 0.532 nan 8.280 nan 0.000 0.619 24 K N 0.541 120.986 120.400 0.076 0.000 2.026 24 K HA -0.172 4.148 4.320 -0.000 0.000 0.208 24 K C 1.290 177.906 176.600 0.026 0.000 1.048 24 K CA 2.125 58.433 56.287 0.035 0.000 0.929 24 K CB -0.133 32.406 32.500 0.066 0.000 0.713 24 K HN 0.630 nan 8.250 nan 0.000 0.439 25 D N -1.788 118.639 120.400 0.045 0.000 2.310 25 D HA -0.036 4.604 4.640 -0.000 0.000 0.212 25 D C 1.265 177.568 176.300 0.005 0.000 0.965 25 D CA 1.292 55.303 54.000 0.018 0.000 0.879 25 D CB 0.128 40.934 40.800 0.010 0.000 0.921 25 D HN 0.506 nan 8.370 nan 0.000 0.510 26 G N -0.602 108.202 108.800 0.007 0.000 2.480 26 G HA2 -0.039 3.921 3.960 -0.000 0.000 0.193 26 G HA3 -0.039 3.921 3.960 -0.000 0.000 0.193 26 G C 0.539 175.440 174.900 0.000 0.000 1.004 26 G CA 0.089 45.184 45.100 -0.009 0.000 0.696 26 G HN 0.740 nan 8.290 nan 0.000 0.478 27 A N 0.424 123.249 122.820 0.009 0.000 2.586 27 A HA 0.528 4.848 4.320 -0.000 0.000 0.231 27 A C 0.585 178.230 177.584 0.102 0.000 1.055 27 A CA 1.807 53.844 52.037 -0.001 0.000 0.756 27 A CB 0.157 19.068 19.000 -0.149 0.000 0.988 27 A HN 0.803 nan 8.150 nan 0.000 0.509 28 T N 1.424 116.028 114.554 0.084 0.000 2.856 28 T HA 0.641 4.991 4.350 -0.000 0.000 0.283 28 T C -0.497 174.266 174.700 0.105 0.000 1.008 28 T CA -0.150 61.992 62.100 0.069 0.000 0.997 28 T CB 1.373 70.240 68.868 -0.003 0.000 0.992 28 T HN 0.649 nan 8.240 nan 0.000 0.454 29 T N 3.008 117.603 114.554 0.069 0.000 2.985 29 T HA 0.314 4.664 4.350 -0.000 0.000 0.315 29 T C -0.874 173.697 174.700 -0.214 0.000 1.001 29 T CA -0.671 61.419 62.100 -0.016 0.000 1.016 29 T CB 0.261 69.200 68.868 0.118 0.000 0.993 29 T HN 0.515 nan 8.240 nan 0.000 0.454 30 H N 1.841 120.832 119.070 -0.132 0.000 2.690 30 H HA 0.486 5.042 4.556 -0.000 0.000 0.314 30 H C -0.608 174.612 175.328 -0.181 0.000 1.069 30 H CA 0.042 56.056 56.048 -0.058 0.000 1.436 30 H CB 0.358 30.117 29.762 -0.006 0.000 1.462 30 H HN 0.467 nan 8.280 nan 0.000 0.511 31 F N 1.158 121.215 119.950 0.180 0.000 2.480 31 F HA 0.166 4.693 4.527 -0.000 0.000 0.329 31 F C 1.208 177.081 175.800 0.122 0.000 1.091 31 F CA -0.841 57.239 58.000 0.133 0.000 0.972 31 F CB 1.207 40.240 39.000 0.055 0.000 1.150 31 F HN 0.717 nan 8.300 nan 0.000 0.467 32 C N -0.688 118.801 119.300 0.315 0.000 2.485 32 C HA 0.373 4.833 4.460 -0.000 0.000 0.277 32 C C 0.721 175.814 174.990 0.170 0.000 1.376 32 C CA 0.417 59.561 59.018 0.210 0.000 1.759 32 C CB -1.478 26.372 27.740 0.184 0.000 1.970 32 C HN 0.750 nan 8.230 nan 0.000 0.509 33 S N -0.429 115.376 115.700 0.177 0.000 2.636 33 S HA 0.445 4.915 4.470 -0.000 0.000 0.268 33 S C 0.468 175.069 174.600 0.002 0.000 1.159 33 S CA 0.351 58.600 58.200 0.081 0.000 0.815 33 S CB 0.768 64.007 63.200 0.065 0.000 1.130 33 S HN 0.821 nan 8.310 nan 0.000 0.471 34 S N 1.051 116.719 115.700 -0.053 0.000 2.368 34 S HA -0.189 4.281 4.470 -0.000 0.000 0.225 34 S C 1.723 176.234 174.600 -0.148 0.000 1.030 34 S CA 1.373 59.494 58.200 -0.131 0.000 0.999 34 S CB -0.842 62.297 63.200 -0.101 0.000 0.844 34 S HN 0.815 nan 8.310 nan 0.000 0.459 35 K N 0.581 120.931 120.400 -0.084 0.000 2.059 35 K HA -0.174 4.146 4.320 -0.000 0.000 0.212 35 K C 2.202 178.782 176.600 -0.034 0.000 1.050 35 K CA 1.956 58.201 56.287 -0.069 0.000 0.927 35 K CB -0.694 31.757 32.500 -0.083 0.000 0.714 35 K HN 0.533 nan 8.250 nan 0.000 0.447 36 C N 1.191 120.505 119.300 0.022 0.000 2.432 36 C HA -0.054 4.406 4.460 -0.000 0.000 0.277 36 C C 2.346 177.042 174.990 -0.490 0.000 1.249 36 C CA 0.905 59.888 59.018 -0.058 0.000 1.725 36 C CB -0.819 27.084 27.740 0.273 0.000 2.028 36 C HN 0.590 nan 8.230 nan 0.000 0.477 37 E N 1.027 120.864 120.200 -0.605 0.000 2.049 37 E HA -0.209 4.141 4.350 -0.000 0.000 0.198 37 E C 1.819 178.056 176.600 -0.604 0.000 1.007 37 E CA 1.248 57.005 56.400 -1.071 0.000 0.809 37 E CB -0.347 28.746 29.700 -1.011 0.000 0.749 37 E HN 0.628 nan 8.360 nan 0.000 0.450 38 N N 0.908 119.379 118.700 -0.380 0.000 2.223 38 N HA -0.123 4.617 4.740 -0.000 0.000 0.185 38 N C 1.460 176.869 175.510 -0.167 0.000 1.016 38 N CA 1.052 53.959 53.050 -0.238 0.000 0.863 38 N CB -0.332 38.059 38.487 -0.160 0.000 0.983 38 N HN 0.168 nan 8.380 nan 0.000 0.429 39 N N 1.000 119.605 118.700 -0.158 0.000 2.171 39 N HA -0.006 4.734 4.740 -0.000 0.000 0.184 39 N C 1.729 177.218 175.510 -0.034 0.000 1.021 39 N CA 1.184 54.222 53.050 -0.020 0.000 0.854 39 N CB -0.258 38.326 38.487 0.160 0.000 0.994 39 N HN 0.203 nan 8.380 nan 0.000 0.426 40 A N 0.595 123.261 122.820 -0.256 0.000 1.972 40 A HA -0.130 4.190 4.320 -0.000 0.000 0.219 40 A C 1.435 179.007 177.584 -0.020 0.000 1.169 40 A CA 1.486 53.501 52.037 -0.037 0.000 0.635 40 A CB -0.306 18.661 19.000 -0.056 0.000 0.810 40 A HN 0.129 nan 8.150 nan 0.000 0.446 41 D N -0.189 120.135 120.400 -0.128 0.000 2.269 41 D HA -0.022 4.618 4.640 -0.000 0.000 0.208 41 D C 1.537 177.810 176.300 -0.046 0.000 0.963 41 D CA 0.672 54.603 54.000 -0.115 0.000 0.864 41 D CB -0.138 40.555 40.800 -0.178 0.000 0.936 41 D HN 0.462 nan 8.370 nan 0.000 0.505 42 L N -0.643 120.568 121.223 -0.019 0.000 2.599 42 L HA 0.156 4.496 4.340 -0.000 0.000 0.230 42 L C 1.498 178.390 176.870 0.037 0.000 1.141 42 L CA 0.382 55.229 54.840 0.011 0.000 0.877 42 L CB -0.074 42.000 42.059 0.025 0.000 1.009 42 L HN 0.098 nan 8.230 nan 0.000 0.447 43 G N 0.539 109.371 108.800 0.054 0.000 2.159 43 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.256 43 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.256 43 G C 0.306 175.260 174.900 0.091 0.000 0.977 43 G CA -0.269 44.873 45.100 0.070 0.000 0.652 43 G HN 0.369 nan 8.290 nan 0.000 0.531 44 R N 0.829 121.403 120.500 0.124 0.000 2.438 44 R HA 0.441 4.781 4.340 -0.000 0.000 0.287 44 R C -0.040 176.366 176.300 0.175 0.000 1.077 44 R CA -0.105 56.079 56.100 0.140 0.000 1.034 44 R CB 0.695 31.099 30.300 0.174 0.000 0.993 44 R HN 0.475 nan 8.270 nan 0.000 0.459 45 E N 1.730 121.964 120.200 0.057 0.000 2.146 45 E HA 0.156 4.506 4.350 -0.000 0.000 0.282 45 E C 0.467 176.948 176.600 -0.199 0.000 0.989 45 E CA -0.358 56.016 56.400 -0.043 0.000 0.799 45 E CB 1.655 31.328 29.700 -0.046 0.000 1.088 45 E HN 0.698 nan 8.360 nan 0.000 0.397 46 A N 4.296 126.817 122.820 -0.498 0.000 2.054 46 A HA -0.293 4.027 4.320 -0.000 0.000 0.223 46 A C 1.843 179.178 177.584 -0.415 0.000 1.169 46 A CA 1.534 53.162 52.037 -0.683 0.000 0.655 46 A CB -0.390 18.014 19.000 -0.995 0.000 0.812 46 A HN 0.606 nan 8.150 nan 0.000 0.462 47 R N -0.423 119.910 120.500 -0.279 0.000 2.237 47 R HA -0.042 4.298 4.340 -0.000 0.000 0.219 47 R C 0.801 177.003 176.300 -0.164 0.000 1.080 47 R CA 1.128 57.111 56.100 -0.196 0.000 0.995 47 R CB -0.270 29.948 30.300 -0.137 0.000 0.875 47 R HN 0.536 nan 8.270 nan 0.000 0.462 48 N N 0.501 119.105 118.700 -0.159 0.000 2.373 48 N HA 0.058 4.798 4.740 -0.000 0.000 0.181 48 N C 0.088 175.522 175.510 -0.127 0.000 1.082 48 N CA 0.418 53.403 53.050 -0.109 0.000 0.885 48 N CB 0.537 38.987 38.487 -0.061 0.000 0.977 48 N HN 0.144 nan 8.380 nan 0.000 0.462 49 L N 1.651 122.729 121.223 -0.241 0.000 2.255 49 L HA 0.245 4.585 4.340 -0.000 0.000 0.289 49 L C 1.274 177.900 176.870 -0.407 0.000 1.046 49 L CA -0.292 54.341 54.840 -0.345 0.000 0.816 49 L CB 1.175 42.853 42.059 -0.636 0.000 1.197 49 L HN -0.072 nan 8.230 nan 0.000 0.427 50 E N 3.651 123.753 120.200 -0.163 0.000 2.171 50 E HA -0.218 4.132 4.350 -0.000 0.000 0.197 50 E C 1.475 178.058 176.600 -0.029 0.000 0.997 50 E CA 1.739 58.099 56.400 -0.066 0.000 0.810 50 E CB 0.020 29.743 29.700 0.039 0.000 0.738 50 E HN 0.814 nan 8.360 nan 0.000 0.467 51 W N 1.369 122.682 121.300 0.022 0.000 2.825 51 W HA 0.080 4.740 4.660 -0.000 0.000 0.243 51 W C -0.017 176.519 176.519 0.028 0.000 1.293 51 W CA 0.170 57.531 57.345 0.026 0.000 1.403 51 W CB -0.852 28.630 29.460 0.035 0.000 1.134 51 W HN -0.270 nan 8.180 nan 0.000 0.666 52 T N 2.917 117.216 114.554 -0.424 0.000 2.884 52 T HA -0.008 4.342 4.350 -0.000 0.000 0.298 52 T C 0.669 175.276 174.700 -0.154 0.000 0.998 52 T CA -0.073 61.794 62.100 -0.387 0.000 1.124 52 T CB 1.551 70.054 68.868 -0.609 0.000 0.931 52 T HN -0.140 nan 8.240 nan 0.000 0.531 53 D N 2.053 122.410 120.400 -0.072 0.000 2.144 53 D HA -0.073 4.567 4.640 -0.000 0.000 0.199 53 D C 2.173 178.425 176.300 -0.081 0.000 0.984 53 D CA 1.236 55.211 54.000 -0.040 0.000 0.834 53 D CB -0.260 40.537 40.800 -0.005 0.000 0.955 53 D HN 0.513 nan 8.370 nan 0.000 0.465 54 T N 0.244 114.721 114.554 -0.129 0.000 2.720 54 T HA -0.153 4.197 4.350 -0.000 0.000 0.268 54 T C 1.874 176.489 174.700 -0.142 0.000 1.037 54 T CA 1.549 63.563 62.100 -0.144 0.000 1.144 54 T CB -0.195 68.547 68.868 -0.210 0.000 0.864 54 T HN 0.208 nan 8.240 nan 0.000 0.444 55 A N 2.144 124.860 122.820 -0.173 0.000 1.835 55 A HA 0.100 4.420 4.320 -0.000 0.000 0.213 55 A C 1.506 179.035 177.584 -0.092 0.000 1.210 55 A CA 0.653 52.603 52.037 -0.144 0.000 0.605 55 A CB -0.219 18.670 19.000 -0.185 0.000 0.860 55 A HN 0.641 nan 8.150 nan 0.000 0.447 56 R N 0.000 120.454 120.500 -0.077 0.000 0.000 56 R HA 0.000 4.340 4.340 -0.000 0.000 0.000 56 R CA 0.000 56.076 56.100 -0.040 0.000 0.000 56 R CB 0.000 30.289 30.300 -0.018 0.000 0.000 56 R HN 0.000 nan 8.270 nan 0.000 0.000