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 3i55_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 0.000 176.258 176.300 -0.069 0.000 0.893 4 R CA 0.000 56.048 56.100 -0.086 0.000 0.921 4 R CB 0.000 30.209 30.300 -0.152 0.000 0.687 5 E N 2.237 122.397 120.200 -0.067 0.000 2.242 5 E HA 0.190 4.540 4.350 -0.000 0.000 0.275 5 E C -0.620 175.956 176.600 -0.040 0.000 1.002 5 E CA -0.552 55.823 56.400 -0.041 0.000 0.841 5 E CB 1.452 31.131 29.700 -0.034 0.000 1.109 5 E HN 0.588 nan 8.360 nan 0.000 0.394 6 C N 4.019 123.315 119.300 -0.007 0.000 2.634 6 C HA 0.025 4.485 4.460 -0.000 0.000 0.418 6 C C 0.838 175.825 174.990 -0.005 0.000 1.373 6 C CA -0.229 58.798 59.018 0.016 0.000 1.756 6 C CB -0.656 27.118 27.740 0.056 0.000 2.589 6 C HN 0.686 nan 8.230 nan 0.000 0.602 7 D N 3.096 123.485 120.400 -0.018 0.000 2.323 7 D HA 0.052 4.692 4.640 -0.000 0.000 0.239 7 D C 0.261 176.550 176.300 -0.019 0.000 1.129 7 D CA 0.827 54.804 54.000 -0.038 0.000 0.865 7 D CB 0.304 41.082 40.800 -0.037 0.000 0.913 7 D HN 0.875 nan 8.370 nan 0.000 0.517 8 Y N -0.423 119.779 120.300 -0.164 0.000 3.261 8 Y HA -0.046 4.504 4.550 -0.000 0.000 0.157 8 Y C 2.052 177.904 175.900 -0.080 0.000 0.889 8 Y CA 0.104 58.122 58.100 -0.137 0.000 1.869 8 Y CB -0.355 37.998 38.460 -0.178 0.000 1.379 8 Y HN 0.095 nan 8.280 nan 0.000 0.306 9 C N 1.160 120.483 119.300 0.039 0.000 2.500 9 C HA 0.535 4.995 4.460 -0.000 0.000 0.273 9 C C 1.961 176.907 174.990 -0.074 0.000 1.428 9 C CA 0.771 59.741 59.018 -0.080 0.000 1.766 9 C CB -0.718 27.101 27.740 0.131 0.000 1.817 9 C HN 1.107 nan 8.230 nan 0.000 0.543 10 G N 0.864 109.642 108.800 -0.037 0.000 2.812 10 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.219 10 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.219 10 G C 0.566 175.465 174.900 -0.002 0.000 1.275 10 G CA 0.886 45.965 45.100 -0.036 0.000 0.769 10 G HN 1.563 nan 8.290 nan 0.000 0.527 11 T N 1.469 116.035 114.554 0.021 0.000 2.870 11 T HA 0.245 4.595 4.350 -0.000 0.000 0.311 11 T C -0.078 174.641 174.700 0.032 0.000 1.052 11 T CA 0.919 63.041 62.100 0.036 0.000 1.131 11 T CB 0.456 69.365 68.868 0.068 0.000 1.082 11 T HN 0.466 nan 8.240 nan 0.000 0.511 12 D N 2.537 122.952 120.400 0.024 0.000 2.371 12 D HA 0.234 4.874 4.640 -0.000 0.000 0.256 12 D C 0.774 177.091 176.300 0.029 0.000 1.193 12 D CA -0.028 53.982 54.000 0.017 0.000 0.881 12 D CB 0.561 41.368 40.800 0.011 0.000 1.143 12 D HN 0.536 nan 8.370 nan 0.000 0.473 13 I N 1.396 121.982 120.570 0.027 0.000 2.638 13 I HA -0.020 4.150 4.170 -0.000 0.000 0.286 13 I C 0.976 177.113 176.117 0.033 0.000 1.088 13 I CA -0.386 60.939 61.300 0.041 0.000 1.397 13 I CB 0.649 38.678 38.000 0.048 0.000 1.414 13 I HN 0.190 nan 8.210 nan 0.000 0.566 14 E N 8.543 128.768 120.200 0.041 0.000 2.129 14 E HA 0.171 4.521 4.350 -0.000 0.000 0.283 14 E C -2.206 174.415 176.600 0.034 0.000 1.080 14 E CA -2.084 54.337 56.400 0.034 0.000 0.867 14 E CB 0.403 30.126 29.700 0.037 0.000 1.056 14 E HN 0.165 nan 8.360 nan 0.000 0.404 15 P HA 0.026 nan 4.420 nan 0.000 0.258 15 P C 0.336 177.653 177.300 0.029 0.000 1.172 15 P CA 0.887 64.002 63.100 0.024 0.000 0.762 15 P CB 0.520 32.230 31.700 0.016 0.000 0.764 16 G N 1.585 110.407 108.800 0.036 0.000 2.141 16 G HA2 -0.118 3.842 3.960 -0.000 0.000 0.195 16 G HA3 -0.118 3.842 3.960 -0.000 0.000 0.195 16 G C -0.144 174.781 174.900 0.041 0.000 1.012 16 G CA -0.189 44.932 45.100 0.036 0.000 0.696 16 G HN 0.727 nan 8.290 nan 0.000 0.508 17 T N -0.977 113.609 114.554 0.053 0.000 3.012 17 T HA 0.849 5.199 4.350 -0.000 0.000 0.330 17 T C 0.258 175.009 174.700 0.086 0.000 1.321 17 T CA 0.672 62.809 62.100 0.061 0.000 1.067 17 T CB 1.959 70.861 68.868 0.055 0.000 1.235 17 T HN 2.199 nan 8.240 nan 0.000 0.479 18 G N 1.478 110.334 108.800 0.094 0.000 2.497 18 G HA2 0.273 4.233 3.960 -0.000 0.000 0.686 18 G HA3 0.273 4.233 3.960 -0.000 0.000 0.686 18 G C -0.916 174.066 174.900 0.137 0.000 1.288 18 G CA -0.646 44.533 45.100 0.132 0.000 0.899 18 G HN 0.875 nan 8.290 nan 0.000 0.608 19 T N 0.679 115.336 114.554 0.172 0.000 2.893 19 T HA 0.708 5.058 4.350 -0.000 0.000 0.291 19 T C 0.069 174.868 174.700 0.165 0.000 1.028 19 T CA -0.486 61.699 62.100 0.141 0.000 0.995 19 T CB 1.868 70.786 68.868 0.082 0.000 1.051 19 T HN 0.825 nan 8.240 nan 0.000 0.470 20 M N 3.591 123.224 119.600 0.056 0.000 2.181 20 M HA 0.577 5.057 4.480 -0.000 0.000 0.323 20 M C -1.849 174.500 176.300 0.081 0.000 1.004 20 M CA -0.918 54.281 55.300 -0.169 0.000 0.941 20 M CB 0.821 33.201 32.600 -0.366 0.000 1.579 20 M HN 0.634 nan 8.290 nan 0.000 0.427 21 F N 6.217 126.174 119.950 0.012 0.000 2.388 21 F HA 0.484 5.011 4.527 -0.000 0.000 0.358 21 F C -1.202 174.691 175.800 0.155 0.000 1.122 21 F CA -0.844 57.207 58.000 0.085 0.000 1.056 21 F CB 1.001 40.091 39.000 0.150 0.000 1.155 21 F HN 0.248 nan 8.300 nan 0.000 0.461 22 V N 7.363 127.106 119.914 -0.284 0.000 2.356 22 V HA 0.140 4.260 4.120 -0.000 0.000 0.258 22 V C 0.740 176.492 176.094 -0.570 0.000 1.065 22 V CA -0.519 61.603 62.300 -0.298 0.000 0.935 22 V CB -0.682 31.059 31.823 -0.138 0.000 1.061 22 V HN 0.721 nan 8.190 nan 0.000 0.484 23 H N 2.704 121.340 119.070 -0.723 0.000 2.830 23 H HA -0.026 4.530 4.556 -0.000 0.000 0.382 23 H C 1.276 176.429 175.328 -0.292 0.000 1.423 23 H CA -0.146 55.555 56.048 -0.578 0.000 1.464 23 H CB 1.011 30.605 29.762 -0.280 0.000 1.495 23 H HN 0.446 nan 8.280 nan 0.000 0.617 24 K N 1.162 121.541 120.400 -0.035 0.000 2.015 24 K HA -0.214 4.106 4.320 -0.000 0.000 0.216 24 K C 1.552 178.147 176.600 -0.008 0.000 1.052 24 K CA 2.391 58.672 56.287 -0.011 0.000 0.937 24 K CB -0.610 31.903 32.500 0.022 0.000 0.719 24 K HN 0.739 nan 8.250 nan 0.000 0.446 25 D N -2.463 117.941 120.400 0.007 0.000 2.144 25 D HA -0.085 4.555 4.640 -0.000 0.000 0.199 25 D C 1.356 177.639 176.300 -0.029 0.000 0.984 25 D CA 1.620 55.615 54.000 -0.009 0.000 0.834 25 D CB -0.056 40.740 40.800 -0.006 0.000 0.955 25 D HN 0.502 nan 8.370 nan 0.000 0.465 26 G N 0.297 109.068 108.800 -0.047 0.000 2.672 26 G HA2 0.055 4.015 3.960 -0.000 0.000 0.197 26 G HA3 0.055 4.015 3.960 -0.000 0.000 0.197 26 G C 0.430 175.266 174.900 -0.106 0.000 0.995 26 G CA 0.157 45.218 45.100 -0.067 0.000 0.754 26 G HN 0.663 nan 8.290 nan 0.000 0.505 27 A N 0.832 123.556 122.820 -0.159 0.000 2.565 27 A HA 0.506 4.826 4.320 -0.000 0.000 0.237 27 A C 0.592 177.962 177.584 -0.356 0.000 1.053 27 A CA 1.587 53.446 52.037 -0.296 0.000 0.755 27 A CB 0.087 18.805 19.000 -0.469 0.000 0.980 27 A HN 0.674 nan 8.150 nan 0.000 0.506 28 T N 3.065 117.487 114.554 -0.221 0.000 2.756 28 T HA 0.510 4.860 4.350 -0.000 0.000 0.290 28 T C -0.215 174.453 174.700 -0.054 0.000 0.985 28 T CA 0.012 62.046 62.100 -0.111 0.000 0.955 28 T CB 0.770 69.630 68.868 -0.013 0.000 0.930 28 T HN 0.623 nan 8.240 nan 0.000 0.451 29 T N 4.026 118.603 114.554 0.038 0.000 2.815 29 T HA 0.370 4.720 4.350 -0.000 0.000 0.289 29 T C -0.509 174.227 174.700 0.059 0.000 1.000 29 T CA -0.689 61.472 62.100 0.102 0.000 0.958 29 T CB 0.477 69.519 68.868 0.289 0.000 0.944 29 T HN 0.506 nan 8.240 nan 0.000 0.442 30 H N 1.447 120.497 119.070 -0.034 0.000 2.482 30 H HA 0.613 5.169 4.556 -0.000 0.000 0.344 30 H C -0.783 174.446 175.328 -0.166 0.000 1.151 30 H CA -0.498 55.575 56.048 0.041 0.000 1.300 30 H CB 0.608 30.398 29.762 0.045 0.000 1.494 30 H HN 0.461 nan 8.280 nan 0.000 0.542 31 F N 0.254 120.321 119.950 0.195 0.000 2.518 31 F HA 0.186 4.713 4.527 -0.000 0.000 0.323 31 F C 0.934 176.809 175.800 0.126 0.000 1.129 31 F CA -0.969 57.109 58.000 0.131 0.000 0.920 31 F CB 1.274 40.298 39.000 0.039 0.000 1.160 31 F HN 0.750 nan 8.300 nan 0.000 0.440 32 C N -0.445 119.014 119.300 0.265 0.000 2.481 32 C HA 0.394 4.854 4.460 -0.000 0.000 0.275 32 C C 0.743 175.840 174.990 0.179 0.000 1.419 32 C CA 0.421 59.554 59.018 0.191 0.000 1.773 32 C CB -1.740 26.092 27.740 0.153 0.000 1.862 32 C HN 0.735 nan 8.230 nan 0.000 0.530 33 S N -0.458 115.370 115.700 0.214 0.000 2.643 33 S HA 0.495 4.965 4.470 -0.000 0.000 0.270 33 S C 0.342 175.005 174.600 0.105 0.000 1.166 33 S CA 0.332 58.618 58.200 0.143 0.000 0.815 33 S CB 0.916 64.196 63.200 0.133 0.000 1.139 33 S HN 0.758 nan 8.310 nan 0.000 0.472 34 S N 0.557 116.274 115.700 0.028 0.000 2.425 34 S HA -0.009 4.461 4.470 -0.000 0.000 0.225 34 S C 1.678 176.261 174.600 -0.029 0.000 1.024 34 S CA 0.815 58.984 58.200 -0.050 0.000 0.951 34 S CB -0.646 62.517 63.200 -0.061 0.000 0.796 34 S HN 0.790 nan 8.310 nan 0.000 0.498 35 K N 0.662 121.078 120.400 0.027 0.000 2.044 35 K HA -0.148 4.172 4.320 -0.000 0.000 0.210 35 K C 1.766 178.450 176.600 0.140 0.000 1.049 35 K CA 1.963 58.277 56.287 0.044 0.000 0.927 35 K CB -0.584 31.935 32.500 0.031 0.000 0.713 35 K HN 0.520 nan 8.250 nan 0.000 0.443 36 C N 0.795 120.237 119.300 0.237 0.000 2.495 36 C HA 0.081 4.541 4.460 -0.000 0.000 0.275 36 C C 2.323 177.350 174.990 0.062 0.000 1.392 36 C CA 0.032 59.255 59.018 0.341 0.000 1.766 36 C CB -0.556 27.501 27.740 0.528 0.000 1.933 36 C HN 0.585 nan 8.230 nan 0.000 0.519 37 E N 1.287 121.452 120.200 -0.058 0.000 2.077 37 E HA -0.144 4.206 4.350 -0.000 0.000 0.193 37 E C 1.504 177.852 176.600 -0.420 0.000 0.989 37 E CA 0.870 56.924 56.400 -0.576 0.000 0.800 37 E CB -0.032 29.309 29.700 -0.598 0.000 0.746 37 E HN 0.632 nan 8.360 nan 0.000 0.452 38 N N 0.419 118.998 118.700 -0.203 0.000 2.467 38 N HA -0.040 4.700 4.740 -0.000 0.000 0.184 38 N C 0.991 176.480 175.510 -0.035 0.000 1.106 38 N CA 0.342 53.313 53.050 -0.133 0.000 0.892 38 N CB 0.036 38.467 38.487 -0.093 0.000 0.969 38 N HN 0.117 nan 8.380 nan 0.000 0.454 39 N N 1.090 119.815 118.700 0.041 0.000 2.290 39 N HA 0.065 4.805 4.740 -0.000 0.000 0.179 39 N C 1.709 177.311 175.510 0.153 0.000 1.016 39 N CA 0.799 53.960 53.050 0.186 0.000 0.871 39 N CB -0.023 38.734 38.487 0.450 0.000 0.987 39 N HN 0.135 nan 8.380 nan 0.000 0.431 40 A N 0.376 123.192 122.820 -0.007 0.000 1.969 40 A HA -0.089 4.231 4.320 -0.000 0.000 0.218 40 A C 1.487 179.090 177.584 0.032 0.000 1.169 40 A CA 1.244 53.302 52.037 0.034 0.000 0.635 40 A CB -0.290 18.605 19.000 -0.175 0.000 0.810 40 A HN 0.187 nan 8.150 nan 0.000 0.445 41 D N -0.120 120.249 120.400 -0.052 0.000 2.310 41 D HA -0.044 4.596 4.640 -0.000 0.000 0.212 41 D C 1.109 177.403 176.300 -0.010 0.000 0.965 41 D CA 0.769 54.731 54.000 -0.064 0.000 0.879 41 D CB -0.008 40.713 40.800 -0.132 0.000 0.921 41 D HN 0.446 nan 8.370 nan 0.000 0.510 42 L N -0.367 120.873 121.223 0.028 0.000 2.685 42 L HA 0.214 4.554 4.340 -0.000 0.000 0.233 42 L C 1.492 178.403 176.870 0.068 0.000 1.173 42 L CA -0.040 54.828 54.840 0.046 0.000 0.961 42 L CB 0.076 42.172 42.059 0.062 0.000 1.217 42 L HN -0.004 nan 8.230 nan 0.000 0.478 43 G N 0.726 109.571 108.800 0.076 0.000 2.196 43 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.268 43 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.268 43 G C 0.495 175.461 174.900 0.110 0.000 0.975 43 G CA 0.124 45.276 45.100 0.087 0.000 0.648 43 G HN 0.445 nan 8.290 nan 0.000 0.538 44 R N 0.712 121.297 120.500 0.142 0.000 2.490 44 R HA 0.475 4.815 4.340 -0.000 0.000 0.280 44 R C -0.090 176.323 176.300 0.187 0.000 1.077 44 R CA 0.029 56.220 56.100 0.151 0.000 1.065 44 R CB 0.635 31.044 30.300 0.183 0.000 1.003 44 R HN 0.488 nan 8.270 nan 0.000 0.470 45 E N 1.347 121.590 120.200 0.072 0.000 2.145 45 E HA 0.194 4.544 4.350 -0.000 0.000 0.270 45 E C 0.359 176.836 176.600 -0.205 0.000 0.906 45 E CA -0.425 55.966 56.400 -0.015 0.000 0.761 45 E CB 1.806 31.495 29.700 -0.018 0.000 1.116 45 E HN 0.700 nan 8.360 nan 0.000 0.408 46 A N 4.302 126.816 122.820 -0.511 0.000 2.038 46 A HA -0.345 3.975 4.320 -0.000 0.000 0.224 46 A C 1.913 179.234 177.584 -0.438 0.000 1.190 46 A CA 1.875 53.499 52.037 -0.689 0.000 0.668 46 A CB -0.495 17.939 19.000 -0.943 0.000 0.820 46 A HN 0.662 nan 8.150 nan 0.000 0.474 47 R N -0.584 119.740 120.500 -0.294 0.000 2.075 47 R HA -0.080 4.260 4.340 -0.000 0.000 0.232 47 R C 1.691 177.885 176.300 -0.177 0.000 1.126 47 R CA 1.290 57.266 56.100 -0.206 0.000 0.963 47 R CB -0.590 29.626 30.300 -0.140 0.000 0.858 47 R HN 0.558 nan 8.270 nan 0.000 0.435 48 N N 1.174 119.785 118.700 -0.148 0.000 2.289 48 N HA -0.066 4.674 4.740 -0.000 0.000 0.184 48 N C 0.468 175.906 175.510 -0.121 0.000 1.016 48 N CA 0.824 53.814 53.050 -0.100 0.000 0.872 48 N CB -0.000 38.455 38.487 -0.053 0.000 0.973 48 N HN 0.193 nan 8.380 nan 0.000 0.433 49 L N 1.637 122.724 121.223 -0.227 0.000 2.265 49 L HA 0.165 4.505 4.340 -0.000 0.000 0.288 49 L C 1.495 178.103 176.870 -0.437 0.000 1.058 49 L CA -0.336 54.309 54.840 -0.326 0.000 0.809 49 L CB 1.329 43.055 42.059 -0.555 0.000 1.179 49 L HN -0.022 nan 8.230 nan 0.000 0.429 50 E N 4.185 124.259 120.200 -0.209 0.000 2.012 50 E HA -0.226 4.124 4.350 -0.000 0.000 0.197 50 E C 1.770 178.291 176.600 -0.132 0.000 1.007 50 E CA 2.109 58.440 56.400 -0.114 0.000 0.816 50 E CB -0.112 29.608 29.700 0.032 0.000 0.762 50 E HN 0.836 nan 8.360 nan 0.000 0.451 51 W N 1.293 122.596 121.300 0.005 0.000 2.303 51 W HA -0.153 4.507 4.660 -0.000 0.000 0.287 51 W C 0.420 176.943 176.519 0.007 0.000 1.213 51 W CA 0.741 58.092 57.345 0.010 0.000 1.203 51 W CB -1.730 27.742 29.460 0.020 0.000 1.136 51 W HN -0.156 nan 8.180 nan 0.000 0.547 52 T N 3.138 117.345 114.554 -0.579 0.000 2.793 52 T HA -0.061 4.289 4.350 -0.000 0.000 0.289 52 T C 0.744 175.322 174.700 -0.204 0.000 0.956 52 T CA 0.772 62.581 62.100 -0.484 0.000 1.177 52 T CB 0.587 69.005 68.868 -0.750 0.000 0.897 52 T HN 0.003 nan 8.240 nan 0.000 0.533 53 D N 2.777 123.133 120.400 -0.073 0.000 2.322 53 D HA -0.118 4.522 4.640 -0.000 0.000 0.210 53 D C 1.790 178.041 176.300 -0.081 0.000 0.983 53 D CA 1.387 55.363 54.000 -0.041 0.000 0.902 53 D CB 0.271 41.071 40.800 0.000 0.000 0.905 53 D HN 0.536 nan 8.370 nan 0.000 0.483 54 T N -0.980 113.489 114.554 -0.141 0.000 2.735 54 T HA 0.008 4.358 4.350 -0.000 0.000 0.256 54 T C 1.956 176.571 174.700 -0.141 0.000 1.042 54 T CA 1.277 63.289 62.100 -0.147 0.000 1.147 54 T CB -0.577 68.168 68.868 -0.206 0.000 0.865 54 T HN 0.214 nan 8.240 nan 0.000 0.421 55 A N 2.886 125.594 122.820 -0.186 0.000 1.869 55 A HA -0.155 4.165 4.320 -0.000 0.000 0.218 55 A C 1.567 179.091 177.584 -0.101 0.000 1.203 55 A CA 1.453 53.397 52.037 -0.155 0.000 0.638 55 A CB -0.581 18.301 19.000 -0.198 0.000 0.831 55 A HN 0.678 nan 8.150 nan 0.000 0.450 56 R N 0.000 120.448 120.500 -0.087 0.000 0.000 56 R HA 0.000 4.340 4.340 -0.000 0.000 0.000 56 R CA 0.000 56.071 56.100 -0.049 0.000 0.000 56 R CB 0.000 30.284 30.300 -0.027 0.000 0.000 56 R HN 0.000 nan 8.270 nan 0.000 0.000