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 3ccq_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 0.000 176.275 176.300 -0.041 0.000 0.893 4 R CA 0.000 56.055 56.100 -0.076 0.000 0.921 4 R CB 0.000 30.210 30.300 -0.150 0.000 0.687 5 E N 0.516 120.685 120.200 -0.051 0.000 2.238 5 E HA 0.259 4.609 4.350 -0.000 0.000 0.267 5 E C -1.063 175.540 176.600 0.005 0.000 0.887 5 E CA -0.649 55.743 56.400 -0.013 0.000 0.769 5 E CB 1.987 31.675 29.700 -0.020 0.000 1.187 5 E HN 0.523 nan 8.360 nan 0.000 0.416 6 C N 5.028 124.358 119.300 0.050 0.000 2.648 6 C HA 0.045 4.505 4.460 -0.000 0.000 0.406 6 C C 1.118 176.136 174.990 0.048 0.000 1.406 6 C CA -0.319 58.751 59.018 0.087 0.000 1.610 6 C CB -0.924 26.911 27.740 0.158 0.000 2.451 6 C HN 0.762 nan 8.230 nan 0.000 0.608 7 D N 2.818 123.221 120.400 0.004 0.000 2.354 7 D HA -0.115 4.525 4.640 -0.000 0.000 0.216 7 D C 1.012 177.311 176.300 -0.002 0.000 0.970 7 D CA 1.499 55.482 54.000 -0.028 0.000 0.905 7 D CB 0.109 40.874 40.800 -0.059 0.000 0.903 7 D HN 0.898 nan 8.370 nan 0.000 0.508 8 Y N 0.484 120.743 120.300 -0.070 0.000 2.296 8 Y HA -0.072 4.478 4.550 -0.000 0.000 0.271 8 Y C 2.554 178.460 175.900 0.010 0.000 1.102 8 Y CA 1.027 59.135 58.100 0.012 0.000 1.147 8 Y CB -0.583 37.982 38.460 0.175 0.000 1.070 8 Y HN 0.108 nan 8.280 nan 0.000 0.495 9 C N 0.293 119.697 119.300 0.173 0.000 2.468 9 C HA 0.379 4.839 4.460 -0.000 0.000 0.277 9 C C 2.008 176.988 174.990 -0.016 0.000 1.400 9 C CA 0.673 59.707 59.018 0.026 0.000 1.770 9 C CB -0.806 27.083 27.740 0.248 0.000 1.905 9 C HN 1.017 nan 8.230 nan 0.000 0.519 10 G N 0.818 109.630 108.800 0.020 0.000 2.176 10 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.253 10 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.253 10 G C 0.226 175.143 174.900 0.028 0.000 0.979 10 G CA 0.987 46.087 45.100 0.001 0.000 0.641 10 G HN 1.210 nan 8.290 nan 0.000 0.530 11 T N -1.050 113.544 114.554 0.068 0.000 2.816 11 T HA 0.520 4.870 4.350 -0.000 0.000 0.282 11 T C -0.137 174.598 174.700 0.059 0.000 0.993 11 T CA -0.150 61.991 62.100 0.068 0.000 0.994 11 T CB 1.542 70.470 68.868 0.099 0.000 1.025 11 T HN 0.053 nan 8.240 nan 0.000 0.529 12 D N 0.934 121.363 120.400 0.048 0.000 2.390 12 D HA 0.225 4.865 4.640 -0.000 0.000 0.249 12 D C 0.114 176.445 176.300 0.052 0.000 1.144 12 D CA -0.037 53.985 54.000 0.038 0.000 0.880 12 D CB 0.560 41.377 40.800 0.028 0.000 1.182 12 D HN 0.487 nan 8.370 nan 0.000 0.451 13 I N 2.301 122.902 120.570 0.051 0.000 2.347 13 I HA -0.029 4.141 4.170 -0.000 0.000 0.294 13 I C 0.868 177.017 176.117 0.054 0.000 1.090 13 I CA -0.500 60.841 61.300 0.068 0.000 1.314 13 I CB 0.258 38.307 38.000 0.083 0.000 1.423 13 I HN 0.226 nan 8.210 nan 0.000 0.503 14 E N 10.754 130.986 120.200 0.053 0.000 2.694 14 E HA -0.025 4.325 4.350 -0.000 0.000 0.250 14 E C -2.072 174.553 176.600 0.042 0.000 0.963 14 E CA -0.928 55.498 56.400 0.042 0.000 0.949 14 E CB 0.340 30.064 29.700 0.041 0.000 0.911 14 E HN 0.254 nan 8.360 nan 0.000 0.500 15 P HA 0.038 nan 4.420 nan 0.000 0.266 15 P C 0.478 177.799 177.300 0.035 0.000 1.195 15 P CA 0.916 64.036 63.100 0.033 0.000 0.768 15 P CB 0.742 32.456 31.700 0.024 0.000 0.838 16 G N 1.166 109.989 108.800 0.039 0.000 2.137 16 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.237 16 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.237 16 G C 0.040 174.965 174.900 0.041 0.000 1.002 16 G CA 0.310 45.432 45.100 0.036 0.000 0.702 16 G HN 0.760 nan 8.290 nan 0.000 0.515 17 T N -1.254 113.331 114.554 0.052 0.000 2.778 17 T HA 0.924 5.274 4.350 -0.000 0.000 0.293 17 T C 0.644 175.392 174.700 0.080 0.000 1.144 17 T CA 0.726 62.861 62.100 0.058 0.000 1.010 17 T CB 1.790 70.691 68.868 0.055 0.000 1.325 17 T HN 2.124 nan 8.240 nan 0.000 0.515 18 G N 0.490 109.342 108.800 0.086 0.000 2.796 18 G HA2 0.113 4.073 3.960 -0.000 0.000 0.571 18 G HA3 0.113 4.073 3.960 -0.000 0.000 0.571 18 G C -0.664 174.306 174.900 0.116 0.000 1.370 18 G CA -0.355 44.816 45.100 0.119 0.000 0.856 18 G HN 0.924 nan 8.290 nan 0.000 0.538 19 T N 0.546 115.194 114.554 0.156 0.000 2.903 19 T HA 0.682 5.032 4.350 -0.000 0.000 0.299 19 T C -0.121 174.679 174.700 0.166 0.000 1.093 19 T CA -0.367 61.816 62.100 0.138 0.000 1.002 19 T CB 1.751 70.687 68.868 0.113 0.000 1.127 19 T HN 0.853 nan 8.240 nan 0.000 0.488 20 M N 3.663 123.302 119.600 0.066 0.000 2.046 20 M HA 0.505 4.985 4.480 -0.000 0.000 0.309 20 M C -1.766 174.570 176.300 0.060 0.000 0.935 20 M CA -0.829 54.416 55.300 -0.092 0.000 0.915 20 M CB 0.600 32.977 32.600 -0.372 0.000 1.474 20 M HN 0.641 nan 8.290 nan 0.000 0.415 21 F N 5.908 125.867 119.950 0.014 0.000 2.420 21 F HA 0.497 5.024 4.527 -0.000 0.000 0.352 21 F C -1.113 174.626 175.800 -0.102 0.000 1.108 21 F CA -0.458 57.534 58.000 -0.013 0.000 1.162 21 F CB 0.886 39.945 39.000 0.098 0.000 1.118 21 F HN 0.263 nan 8.300 nan 0.000 0.510 22 V N 7.082 126.536 119.914 -0.767 0.000 2.350 22 V HA 0.206 4.326 4.120 -0.000 0.000 0.276 22 V C 0.441 175.931 176.094 -1.007 0.000 1.028 22 V CA -0.754 61.169 62.300 -0.628 0.000 0.860 22 V CB 0.402 32.037 31.823 -0.315 0.000 0.990 22 V HN 0.689 nan 8.190 nan 0.000 0.453 23 H N 3.117 121.816 119.070 -0.618 0.000 2.660 23 H HA 0.119 4.675 4.556 -0.000 0.000 0.374 23 H C 1.107 176.301 175.328 -0.223 0.000 1.291 23 H CA -0.019 55.788 56.048 -0.401 0.000 1.437 23 H CB 1.410 31.094 29.762 -0.131 0.000 1.509 23 H HN 0.560 nan 8.280 nan 0.000 0.614 24 K N 0.690 121.103 120.400 0.023 0.000 2.063 24 K HA -0.196 4.124 4.320 -0.000 0.000 0.208 24 K C 1.192 177.797 176.600 0.009 0.000 1.048 24 K CA 2.279 58.573 56.287 0.012 0.000 0.928 24 K CB -0.107 32.421 32.500 0.047 0.000 0.713 24 K HN 0.637 nan 8.250 nan 0.000 0.442 25 D N -1.991 118.425 120.400 0.026 0.000 2.178 25 D HA -0.058 4.582 4.640 -0.000 0.000 0.202 25 D C 1.278 177.576 176.300 -0.004 0.000 0.974 25 D CA 1.410 55.415 54.000 0.008 0.000 0.841 25 D CB -0.052 40.749 40.800 0.002 0.000 0.953 25 D HN 0.455 nan 8.370 nan 0.000 0.478 26 G N -0.959 107.838 108.800 -0.005 0.000 2.318 26 G HA2 0.046 4.006 3.960 -0.000 0.000 0.172 26 G HA3 0.046 4.006 3.960 -0.000 0.000 0.172 26 G C 0.405 175.301 174.900 -0.007 0.000 1.002 26 G CA -0.014 45.075 45.100 -0.018 0.000 0.697 26 G HN 0.687 nan 8.290 nan 0.000 0.483 27 A N 0.408 123.235 122.820 0.012 0.000 2.483 27 A HA 0.605 4.925 4.320 -0.000 0.000 0.238 27 A C 0.505 178.154 177.584 0.108 0.000 1.070 27 A CA 1.452 53.499 52.037 0.017 0.000 0.770 27 A CB 0.318 19.254 19.000 -0.106 0.000 1.008 27 A HN 0.668 nan 8.150 nan 0.000 0.497 28 T N 1.947 116.553 114.554 0.087 0.000 2.807 28 T HA 0.580 4.930 4.350 -0.000 0.000 0.279 28 T C -0.471 174.294 174.700 0.108 0.000 0.993 28 T CA -0.114 62.026 62.100 0.067 0.000 0.970 28 T CB 1.226 70.112 68.868 0.029 0.000 0.950 28 T HN 0.623 nan 8.240 nan 0.000 0.441 29 T N 3.475 118.071 114.554 0.071 0.000 2.847 29 T HA 0.342 4.692 4.350 -0.000 0.000 0.291 29 T C -0.757 173.831 174.700 -0.186 0.000 0.998 29 T CA -0.667 61.433 62.100 0.000 0.000 0.967 29 T CB 0.353 69.277 68.868 0.093 0.000 0.954 29 T HN 0.494 nan 8.240 nan 0.000 0.441 30 H N 1.936 120.913 119.070 -0.156 0.000 2.562 30 H HA 0.492 5.048 4.556 -0.000 0.000 0.314 30 H C -0.658 174.565 175.328 -0.175 0.000 1.079 30 H CA -0.225 55.781 56.048 -0.071 0.000 1.349 30 H CB 0.321 30.077 29.762 -0.010 0.000 1.432 30 H HN 0.475 nan 8.280 nan 0.000 0.479 31 F N 1.140 121.198 119.950 0.179 0.000 2.480 31 F HA 0.172 4.699 4.527 -0.000 0.000 0.329 31 F C 1.243 177.118 175.800 0.126 0.000 1.091 31 F CA -0.827 57.257 58.000 0.140 0.000 0.972 31 F CB 1.218 40.258 39.000 0.066 0.000 1.150 31 F HN 0.715 nan 8.300 nan 0.000 0.467 32 C N -0.787 118.707 119.300 0.323 0.000 2.485 32 C HA 0.333 4.793 4.460 -0.000 0.000 0.277 32 C C 0.867 175.961 174.990 0.173 0.000 1.376 32 C CA 0.495 59.642 59.018 0.214 0.000 1.759 32 C CB -1.309 26.543 27.740 0.187 0.000 1.970 32 C HN 0.747 nan 8.230 nan 0.000 0.509 33 S N 0.039 115.847 115.700 0.180 0.000 2.705 33 S HA 0.526 4.996 4.470 -0.000 0.000 0.280 33 S C 0.524 175.125 174.600 0.002 0.000 1.174 33 S CA 0.397 58.647 58.200 0.084 0.000 0.823 33 S CB 1.051 64.294 63.200 0.072 0.000 1.162 33 S HN 0.740 nan 8.310 nan 0.000 0.487 34 S N 0.485 116.153 115.700 -0.053 0.000 2.414 34 S HA -0.037 4.433 4.470 -0.000 0.000 0.227 34 S C 1.686 176.197 174.600 -0.148 0.000 1.022 34 S CA 0.926 59.047 58.200 -0.133 0.000 0.958 34 S CB -0.701 62.435 63.200 -0.105 0.000 0.797 34 S HN 0.762 nan 8.310 nan 0.000 0.493 35 K N 0.657 121.009 120.400 -0.080 0.000 2.032 35 K HA -0.128 4.192 4.320 -0.000 0.000 0.209 35 K C 2.086 178.668 176.600 -0.030 0.000 1.048 35 K CA 1.810 58.060 56.287 -0.062 0.000 0.927 35 K CB -0.602 31.858 32.500 -0.067 0.000 0.712 35 K HN 0.500 nan 8.250 nan 0.000 0.441 36 C N 1.278 120.592 119.300 0.024 0.000 2.453 36 C HA -0.044 4.416 4.460 -0.000 0.000 0.277 36 C C 2.327 177.032 174.990 -0.475 0.000 1.262 36 C CA 0.822 59.811 59.018 -0.048 0.000 1.718 36 C CB -0.795 27.135 27.740 0.318 0.000 2.031 36 C HN 0.585 nan 8.230 nan 0.000 0.480 37 E N 1.060 120.882 120.200 -0.630 0.000 2.070 37 E HA -0.218 4.132 4.350 -0.000 0.000 0.197 37 E C 1.799 178.030 176.600 -0.614 0.000 1.004 37 E CA 1.278 57.003 56.400 -1.124 0.000 0.805 37 E CB -0.313 28.780 29.700 -1.011 0.000 0.744 37 E HN 0.634 nan 8.360 nan 0.000 0.451 38 N N 0.840 119.309 118.700 -0.385 0.000 2.188 38 N HA -0.106 4.634 4.740 -0.000 0.000 0.184 38 N C 1.498 176.910 175.510 -0.163 0.000 1.018 38 N CA 0.991 53.898 53.050 -0.238 0.000 0.858 38 N CB -0.373 38.017 38.487 -0.162 0.000 0.989 38 N HN 0.146 nan 8.380 nan 0.000 0.426 39 N N 1.056 119.669 118.700 -0.144 0.000 2.188 39 N HA -0.028 4.712 4.740 -0.000 0.000 0.184 39 N C 1.673 177.166 175.510 -0.027 0.000 1.018 39 N CA 1.172 54.221 53.050 -0.002 0.000 0.858 39 N CB -0.233 38.377 38.487 0.205 0.000 0.989 39 N HN 0.228 nan 8.380 nan 0.000 0.426 40 A N 0.590 123.253 122.820 -0.262 0.000 1.969 40 A HA -0.124 4.196 4.320 -0.000 0.000 0.218 40 A C 1.521 179.103 177.584 -0.003 0.000 1.169 40 A CA 1.477 53.481 52.037 -0.056 0.000 0.635 40 A CB -0.304 18.651 19.000 -0.075 0.000 0.810 40 A HN 0.118 nan 8.150 nan 0.000 0.445 41 D N -0.061 120.277 120.400 -0.104 0.000 2.224 41 D HA -0.035 4.605 4.640 -0.000 0.000 0.205 41 D C 1.413 177.696 176.300 -0.029 0.000 0.965 41 D CA 0.700 54.647 54.000 -0.087 0.000 0.852 41 D CB -0.201 40.505 40.800 -0.156 0.000 0.947 41 D HN 0.444 nan 8.370 nan 0.000 0.494 42 L N -0.235 120.982 121.223 -0.010 0.000 2.645 42 L HA 0.154 4.494 4.340 -0.000 0.000 0.235 42 L C 1.440 178.338 176.870 0.046 0.000 1.150 42 L CA 0.180 55.030 54.840 0.018 0.000 0.911 42 L CB -0.395 41.682 42.059 0.029 0.000 1.077 42 L HN 0.072 nan 8.230 nan 0.000 0.438 43 G N 0.564 109.399 108.800 0.059 0.000 2.166 43 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.260 43 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.260 43 G C 0.450 175.410 174.900 0.100 0.000 0.986 43 G CA 0.077 45.224 45.100 0.078 0.000 0.683 43 G HN 0.428 nan 8.290 nan 0.000 0.527 44 R N 0.409 120.987 120.500 0.130 0.000 2.539 44 R HA 0.492 4.832 4.340 -0.000 0.000 0.275 44 R C 0.091 176.511 176.300 0.200 0.000 1.077 44 R CA -0.158 56.033 56.100 0.151 0.000 1.097 44 R CB 0.747 31.157 30.300 0.183 0.000 1.018 44 R HN 0.452 nan 8.270 nan 0.000 0.483 45 E N 0.674 120.929 120.200 0.092 0.000 2.179 45 E HA 0.194 4.544 4.350 -0.000 0.000 0.275 45 E C 0.274 176.773 176.600 -0.168 0.000 0.945 45 E CA -0.412 55.986 56.400 -0.004 0.000 0.792 45 E CB 1.819 31.501 29.700 -0.030 0.000 1.125 45 E HN 0.704 nan 8.360 nan 0.000 0.397 46 A N 3.846 126.386 122.820 -0.466 0.000 2.032 46 A HA -0.249 4.071 4.320 -0.000 0.000 0.221 46 A C 1.822 179.161 177.584 -0.408 0.000 1.165 46 A CA 1.392 53.026 52.037 -0.672 0.000 0.645 46 A CB -0.358 18.082 19.000 -0.932 0.000 0.807 46 A HN 0.607 nan 8.150 nan 0.000 0.453 47 R N -0.104 120.234 120.500 -0.270 0.000 2.120 47 R HA -0.066 4.274 4.340 -0.000 0.000 0.234 47 R C 0.829 177.032 176.300 -0.161 0.000 1.123 47 R CA 1.295 57.281 56.100 -0.190 0.000 0.975 47 R CB -0.444 29.778 30.300 -0.129 0.000 0.866 47 R HN 0.500 nan 8.270 nan 0.000 0.446 48 N N 0.831 119.445 118.700 -0.143 0.000 2.398 48 N HA 0.056 4.796 4.740 -0.000 0.000 0.188 48 N C 0.045 175.488 175.510 -0.111 0.000 1.122 48 N CA 0.494 53.486 53.050 -0.097 0.000 0.866 48 N CB 0.395 38.852 38.487 -0.049 0.000 0.970 48 N HN 0.176 nan 8.380 nan 0.000 0.462 49 L N 1.124 122.215 121.223 -0.221 0.000 2.265 49 L HA 0.251 4.591 4.340 -0.000 0.000 0.289 49 L C 1.393 178.038 176.870 -0.376 0.000 1.033 49 L CA -0.396 54.258 54.840 -0.309 0.000 0.814 49 L CB 1.720 43.438 42.059 -0.570 0.000 1.203 49 L HN -0.107 nan 8.230 nan 0.000 0.423 50 E N 3.731 123.839 120.200 -0.153 0.000 2.130 50 E HA -0.210 4.140 4.350 -0.000 0.000 0.196 50 E C 1.535 178.113 176.600 -0.036 0.000 0.998 50 E CA 1.861 58.223 56.400 -0.062 0.000 0.806 50 E CB 0.032 29.761 29.700 0.048 0.000 0.738 50 E HN 0.810 nan 8.360 nan 0.000 0.459 51 W N 1.633 122.945 121.300 0.020 0.000 2.595 51 W HA 0.014 4.674 4.660 -0.000 0.000 0.257 51 W C 0.133 176.667 176.519 0.025 0.000 1.267 51 W CA 0.369 57.728 57.345 0.025 0.000 1.300 51 W CB -1.081 28.400 29.460 0.034 0.000 1.120 51 W HN -0.249 nan 8.180 nan 0.000 0.618 52 T N 2.707 116.959 114.554 -0.503 0.000 2.902 52 T HA -0.091 4.259 4.350 -0.000 0.000 0.301 52 T C 0.665 175.273 174.700 -0.154 0.000 1.012 52 T CA 0.110 61.947 62.100 -0.438 0.000 1.151 52 T CB 1.277 69.766 68.868 -0.630 0.000 0.946 52 T HN -0.112 nan 8.240 nan 0.000 0.542 53 D N 1.947 122.314 120.400 -0.055 0.000 2.263 53 D HA -0.069 4.571 4.640 -0.000 0.000 0.208 53 D C 1.944 178.203 176.300 -0.068 0.000 0.971 53 D CA 1.006 54.992 54.000 -0.023 0.000 0.867 53 D CB 0.047 40.856 40.800 0.015 0.000 0.929 53 D HN 0.567 nan 8.370 nan 0.000 0.492 54 T N -0.239 114.240 114.554 -0.125 0.000 2.590 54 T HA -0.073 4.277 4.350 -0.000 0.000 0.257 54 T C 1.914 176.533 174.700 -0.134 0.000 1.080 54 T CA 1.726 63.743 62.100 -0.139 0.000 1.180 54 T CB -0.639 68.106 68.868 -0.204 0.000 0.865 54 T HN 0.166 nan 8.240 nan 0.000 0.403 55 A N 2.852 125.563 122.820 -0.182 0.000 1.894 55 A HA -0.233 4.087 4.320 -0.000 0.000 0.220 55 A C 1.513 179.039 177.584 -0.097 0.000 1.237 55 A CA 2.041 53.986 52.037 -0.153 0.000 0.660 55 A CB -0.879 18.001 19.000 -0.200 0.000 0.835 55 A HN 0.738 nan 8.150 nan 0.000 0.461 56 R N 0.000 120.451 120.500 -0.081 0.000 0.000 56 R HA 0.000 4.340 4.340 -0.000 0.000 0.000 56 R CA 0.000 56.074 56.100 -0.043 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