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 3ccl_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 0.000 176.285 176.300 -0.026 0.000 0.893 4 R CA 0.000 56.067 56.100 -0.056 0.000 0.921 4 R CB 0.000 30.237 30.300 -0.105 0.000 0.687 5 E N 0.334 120.513 120.200 -0.036 0.000 2.293 5 E HA 0.257 4.607 4.350 -0.000 0.000 0.270 5 E C -1.261 175.350 176.600 0.020 0.000 0.879 5 E CA -0.635 55.764 56.400 -0.001 0.000 0.756 5 E CB 2.276 31.969 29.700 -0.011 0.000 1.208 5 E HN 0.517 nan 8.360 nan 0.000 0.428 6 C N 4.272 123.610 119.300 0.063 0.000 2.657 6 C HA 0.065 4.525 4.460 -0.000 0.000 0.404 6 C C 0.937 175.966 174.990 0.065 0.000 1.369 6 C CA -0.282 58.796 59.018 0.100 0.000 1.665 6 C CB -0.889 26.954 27.740 0.171 0.000 2.453 6 C HN 0.717 nan 8.230 nan 0.000 0.599 7 D N 2.909 123.321 120.400 0.020 0.000 2.403 7 D HA -0.048 4.592 4.640 -0.000 0.000 0.227 7 D C 0.846 177.170 176.300 0.039 0.000 0.995 7 D CA 1.191 55.185 54.000 -0.010 0.000 0.928 7 D CB 0.008 40.775 40.800 -0.055 0.000 0.887 7 D HN 0.882 nan 8.370 nan 0.000 0.529 8 Y N 0.002 120.281 120.300 -0.036 0.000 2.543 8 Y HA -0.020 4.530 4.550 -0.000 0.000 0.249 8 Y C 2.385 178.292 175.900 0.011 0.000 1.081 8 Y CA 0.726 58.846 58.100 0.033 0.000 1.336 8 Y CB -0.495 38.080 38.460 0.193 0.000 1.208 8 Y HN 0.126 nan 8.280 nan 0.000 0.502 9 C N 0.083 119.488 119.300 0.175 0.000 2.468 9 C HA 0.434 4.894 4.460 -0.000 0.000 0.277 9 C C 2.004 176.989 174.990 -0.009 0.000 1.400 9 C CA 0.609 59.636 59.018 0.015 0.000 1.770 9 C CB -0.625 27.244 27.740 0.214 0.000 1.905 9 C HN 1.014 nan 8.230 nan 0.000 0.519 10 G N 0.793 109.614 108.800 0.034 0.000 2.175 10 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.244 10 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.244 10 G C 0.257 175.180 174.900 0.038 0.000 0.982 10 G CA 0.937 46.045 45.100 0.013 0.000 0.641 10 G HN 1.186 nan 8.290 nan 0.000 0.527 11 T N -0.838 113.761 114.554 0.076 0.000 2.788 11 T HA 0.494 4.844 4.350 -0.000 0.000 0.287 11 T C -0.153 174.586 174.700 0.066 0.000 1.007 11 T CA 0.014 62.159 62.100 0.075 0.000 1.005 11 T CB 1.399 70.329 68.868 0.104 0.000 1.012 11 T HN 0.060 nan 8.240 nan 0.000 0.530 12 D N 1.074 121.506 120.400 0.053 0.000 2.348 12 D HA 0.234 4.874 4.640 -0.000 0.000 0.253 12 D C 0.195 176.528 176.300 0.057 0.000 1.161 12 D CA -0.098 53.928 54.000 0.043 0.000 0.876 12 D CB 0.538 41.357 40.800 0.031 0.000 1.160 12 D HN 0.497 nan 8.370 nan 0.000 0.459 13 I N 2.353 122.958 120.570 0.058 0.000 2.406 13 I HA -0.058 4.112 4.170 -0.000 0.000 0.293 13 I C 0.975 177.127 176.117 0.057 0.000 1.101 13 I CA -0.304 61.040 61.300 0.074 0.000 1.334 13 I CB 0.088 38.142 38.000 0.090 0.000 1.421 13 I HN 0.237 nan 8.210 nan 0.000 0.513 14 E N 10.856 131.089 120.200 0.056 0.000 2.694 14 E HA -0.010 4.340 4.350 -0.000 0.000 0.250 14 E C -2.063 174.563 176.600 0.044 0.000 0.963 14 E CA -0.991 55.436 56.400 0.044 0.000 0.949 14 E CB 0.372 30.097 29.700 0.041 0.000 0.911 14 E HN 0.256 nan 8.360 nan 0.000 0.500 15 P HA 0.022 nan 4.420 nan 0.000 0.264 15 P C 0.407 177.728 177.300 0.035 0.000 1.183 15 P CA 0.976 64.097 63.100 0.034 0.000 0.763 15 P CB 0.667 32.383 31.700 0.025 0.000 0.807 16 G N 1.190 110.014 108.800 0.040 0.000 2.182 16 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.248 16 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.248 16 G C -0.020 174.904 174.900 0.041 0.000 1.042 16 G CA 0.186 45.308 45.100 0.037 0.000 0.775 16 G HN 0.766 nan 8.290 nan 0.000 0.501 17 T N -1.298 113.288 114.554 0.053 0.000 2.816 17 T HA 0.906 5.255 4.350 -0.000 0.000 0.299 17 T C 0.524 175.272 174.700 0.080 0.000 1.230 17 T CA 0.801 62.936 62.100 0.058 0.000 1.007 17 T CB 1.857 70.758 68.868 0.055 0.000 1.289 17 T HN 2.164 nan 8.240 nan 0.000 0.508 18 G N 0.836 109.687 108.800 0.085 0.000 2.795 18 G HA2 0.114 4.074 3.960 -0.000 0.000 0.664 18 G HA3 0.114 4.074 3.960 -0.000 0.000 0.664 18 G C -0.712 174.257 174.900 0.114 0.000 1.381 18 G CA -0.412 44.759 45.100 0.117 0.000 0.853 18 G HN 0.924 nan 8.290 nan 0.000 0.545 19 T N 0.794 115.439 114.554 0.151 0.000 2.900 19 T HA 0.681 5.031 4.350 -0.000 0.000 0.295 19 T C 0.013 174.804 174.700 0.151 0.000 1.044 19 T CA -0.447 61.733 62.100 0.133 0.000 0.995 19 T CB 1.814 70.752 68.868 0.115 0.000 1.072 19 T HN 0.841 nan 8.240 nan 0.000 0.473 20 M N 3.665 123.291 119.600 0.042 0.000 2.125 20 M HA 0.528 5.008 4.480 -0.000 0.000 0.321 20 M C -1.740 174.585 176.300 0.041 0.000 0.983 20 M CA -0.861 54.359 55.300 -0.133 0.000 0.934 20 M CB 0.685 33.043 32.600 -0.403 0.000 1.542 20 M HN 0.655 nan 8.290 nan 0.000 0.424 21 F N 5.861 125.800 119.950 -0.018 0.000 2.404 21 F HA 0.488 5.015 4.527 -0.000 0.000 0.345 21 F C -1.101 174.641 175.800 -0.097 0.000 1.110 21 F CA -0.505 57.483 58.000 -0.020 0.000 1.130 21 F CB 0.955 40.011 39.000 0.094 0.000 1.129 21 F HN 0.267 nan 8.300 nan 0.000 0.500 22 V N 7.155 126.575 119.914 -0.823 0.000 2.318 22 V HA 0.191 4.311 4.120 -0.000 0.000 0.271 22 V C 0.437 175.954 176.094 -0.962 0.000 1.030 22 V CA -0.741 61.179 62.300 -0.632 0.000 0.844 22 V CB 0.099 31.727 31.823 -0.323 0.000 1.015 22 V HN 0.694 nan 8.190 nan 0.000 0.460 23 H N 3.027 121.710 119.070 -0.645 0.000 2.801 23 H HA 0.063 4.619 4.556 -0.000 0.000 0.377 23 H C 1.165 176.367 175.328 -0.211 0.000 1.304 23 H CA 0.275 56.096 56.048 -0.377 0.000 1.451 23 H CB 1.433 31.143 29.762 -0.086 0.000 1.474 23 H HN 0.529 nan 8.280 nan 0.000 0.620 24 K N 0.601 121.030 120.400 0.047 0.000 2.063 24 K HA -0.170 4.150 4.320 -0.000 0.000 0.208 24 K C 1.214 177.826 176.600 0.019 0.000 1.048 24 K CA 2.015 58.316 56.287 0.024 0.000 0.928 24 K CB -0.092 32.442 32.500 0.057 0.000 0.713 24 K HN 0.633 nan 8.250 nan 0.000 0.442 25 D N -1.652 118.771 120.400 0.038 0.000 2.348 25 D HA -0.044 4.596 4.640 -0.000 0.000 0.216 25 D C 1.177 177.478 176.300 0.001 0.000 0.970 25 D CA 1.190 55.199 54.000 0.014 0.000 0.889 25 D CB 0.123 40.927 40.800 0.007 0.000 0.912 25 D HN 0.481 nan 8.370 nan 0.000 0.524 26 G N -0.622 108.179 108.800 0.001 0.000 2.211 26 G HA2 -0.074 3.886 3.960 -0.000 0.000 0.201 26 G HA3 -0.074 3.886 3.960 -0.000 0.000 0.201 26 G C 0.524 175.423 174.900 -0.002 0.000 0.997 26 G CA 0.155 45.247 45.100 -0.012 0.000 0.652 26 G HN 0.760 nan 8.290 nan 0.000 0.500 27 A N -0.009 122.818 122.820 0.012 0.000 2.507 27 A HA 0.603 4.923 4.320 -0.000 0.000 0.235 27 A C 0.517 178.169 177.584 0.114 0.000 1.070 27 A CA 1.619 53.659 52.037 0.005 0.000 0.768 27 A CB 0.351 19.254 19.000 -0.162 0.000 1.011 27 A HN 0.838 nan 8.150 nan 0.000 0.502 28 T N 1.417 116.035 114.554 0.108 0.000 2.879 28 T HA 0.567 4.917 4.350 -0.000 0.000 0.290 28 T C -0.695 174.084 174.700 0.132 0.000 0.993 28 T CA -0.171 61.989 62.100 0.100 0.000 0.975 28 T CB 1.292 70.190 68.868 0.049 0.000 0.981 28 T HN 0.645 nan 8.240 nan 0.000 0.439 29 T N 3.507 118.120 114.554 0.098 0.000 2.815 29 T HA 0.371 4.721 4.350 -0.000 0.000 0.289 29 T C -0.748 173.805 174.700 -0.244 0.000 1.000 29 T CA -0.649 61.440 62.100 -0.019 0.000 0.958 29 T CB 0.410 69.295 68.868 0.029 0.000 0.944 29 T HN 0.479 nan 8.240 nan 0.000 0.442 30 H N 1.909 120.861 119.070 -0.196 0.000 2.604 30 H HA 0.479 5.035 4.556 -0.000 0.000 0.306 30 H C -0.685 174.518 175.328 -0.208 0.000 1.075 30 H CA -0.294 55.692 56.048 -0.105 0.000 1.357 30 H CB 0.290 30.037 29.762 -0.025 0.000 1.426 30 H HN 0.484 nan 8.280 nan 0.000 0.470 31 F N 1.226 121.270 119.950 0.156 0.000 2.469 31 F HA 0.166 4.692 4.527 -0.000 0.000 0.332 31 F C 1.231 177.098 175.800 0.113 0.000 1.103 31 F CA -0.852 57.220 58.000 0.120 0.000 0.979 31 F CB 1.204 40.231 39.000 0.044 0.000 1.137 31 F HN 0.710 nan 8.300 nan 0.000 0.463 32 C N -0.542 118.947 119.300 0.316 0.000 2.514 32 C HA 0.397 4.857 4.460 -0.000 0.000 0.271 32 C C 0.752 175.843 174.990 0.169 0.000 1.399 32 C CA 0.379 59.523 59.018 0.211 0.000 1.765 32 C CB -1.618 26.235 27.740 0.188 0.000 1.893 32 C HN 0.765 nan 8.230 nan 0.000 0.531 33 S N -0.365 115.439 115.700 0.174 0.000 2.661 33 S HA 0.444 4.914 4.470 -0.000 0.000 0.268 33 S C 0.464 175.056 174.600 -0.014 0.000 1.162 33 S CA 0.382 58.627 58.200 0.076 0.000 0.817 33 S CB 0.685 63.923 63.200 0.064 0.000 1.141 33 S HN 0.794 nan 8.310 nan 0.000 0.477 34 S N 0.845 116.508 115.700 -0.062 0.000 2.371 34 S HA -0.081 4.389 4.470 -0.000 0.000 0.224 34 S C 1.719 176.226 174.600 -0.156 0.000 1.029 34 S CA 1.130 59.247 58.200 -0.138 0.000 0.978 34 S CB -0.802 62.335 63.200 -0.105 0.000 0.833 34 S HN 0.784 nan 8.310 nan 0.000 0.466 35 K N 0.617 120.964 120.400 -0.088 0.000 2.044 35 K HA -0.157 4.163 4.320 -0.000 0.000 0.210 35 K C 2.185 178.762 176.600 -0.038 0.000 1.049 35 K CA 1.929 58.176 56.287 -0.068 0.000 0.927 35 K CB -0.658 31.798 32.500 -0.073 0.000 0.713 35 K HN 0.519 nan 8.250 nan 0.000 0.443 36 C N 1.149 120.455 119.300 0.010 0.000 2.432 36 C HA -0.058 4.402 4.460 -0.000 0.000 0.277 36 C C 2.340 177.016 174.990 -0.524 0.000 1.249 36 C CA 0.893 59.863 59.018 -0.080 0.000 1.725 36 C CB -0.817 27.077 27.740 0.256 0.000 2.028 36 C HN 0.584 nan 8.230 nan 0.000 0.477 37 E N 1.004 120.801 120.200 -0.672 0.000 2.058 37 E HA -0.195 4.155 4.350 -0.000 0.000 0.194 37 E C 1.841 178.075 176.600 -0.611 0.000 0.997 37 E CA 1.155 56.885 56.400 -1.117 0.000 0.801 37 E CB -0.293 28.790 29.700 -1.028 0.000 0.746 37 E HN 0.618 nan 8.360 nan 0.000 0.450 38 N N 0.927 119.397 118.700 -0.384 0.000 2.120 38 N HA -0.119 4.621 4.740 -0.000 0.000 0.188 38 N C 1.505 176.917 175.510 -0.162 0.000 1.024 38 N CA 1.090 53.998 53.050 -0.236 0.000 0.852 38 N CB -0.376 38.016 38.487 -0.159 0.000 1.003 38 N HN 0.149 nan 8.380 nan 0.000 0.424 39 N N 0.947 119.566 118.700 -0.134 0.000 2.142 39 N HA -0.020 4.720 4.740 -0.000 0.000 0.186 39 N C 1.720 177.215 175.510 -0.025 0.000 1.023 39 N CA 1.240 54.294 53.050 0.006 0.000 0.852 39 N CB -0.240 38.376 38.487 0.214 0.000 0.998 39 N HN 0.220 nan 8.380 nan 0.000 0.424 40 A N 0.772 123.433 122.820 -0.265 0.000 1.933 40 A HA -0.151 4.169 4.320 -0.000 0.000 0.218 40 A C 1.489 179.056 177.584 -0.029 0.000 1.175 40 A CA 1.626 53.605 52.037 -0.097 0.000 0.628 40 A CB -0.401 18.489 19.000 -0.184 0.000 0.814 40 A HN 0.142 nan 8.150 nan 0.000 0.444 41 D N -0.198 120.124 120.400 -0.130 0.000 2.264 41 D HA -0.035 4.605 4.640 -0.000 0.000 0.208 41 D C 1.467 177.741 176.300 -0.043 0.000 0.966 41 D CA 0.646 54.581 54.000 -0.108 0.000 0.864 41 D CB -0.195 40.500 40.800 -0.176 0.000 0.933 41 D HN 0.454 nan 8.370 nan 0.000 0.499 42 L N -0.479 120.732 121.223 -0.019 0.000 2.599 42 L HA 0.141 4.481 4.340 -0.000 0.000 0.230 42 L C 1.482 178.375 176.870 0.038 0.000 1.141 42 L CA 0.283 55.129 54.840 0.011 0.000 0.877 42 L CB -0.180 41.894 42.059 0.025 0.000 1.009 42 L HN 0.095 nan 8.230 nan 0.000 0.447 43 G N 0.490 109.322 108.800 0.053 0.000 2.148 43 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.254 43 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.254 43 G C 0.395 175.351 174.900 0.094 0.000 0.981 43 G CA -0.081 45.062 45.100 0.072 0.000 0.670 43 G HN 0.386 nan 8.290 nan 0.000 0.528 44 R N 0.368 120.943 120.500 0.124 0.000 2.539 44 R HA 0.495 4.835 4.340 -0.000 0.000 0.275 44 R C -0.065 176.345 176.300 0.182 0.000 1.077 44 R CA -0.111 56.074 56.100 0.141 0.000 1.097 44 R CB 0.712 31.115 30.300 0.172 0.000 1.018 44 R HN 0.428 nan 8.270 nan 0.000 0.483 45 E N 0.860 121.104 120.200 0.074 0.000 2.145 45 E HA 0.182 4.532 4.350 -0.000 0.000 0.270 45 E C 0.358 176.843 176.600 -0.190 0.000 0.906 45 E CA -0.369 56.019 56.400 -0.021 0.000 0.761 45 E CB 1.805 31.487 29.700 -0.030 0.000 1.116 45 E HN 0.715 nan 8.360 nan 0.000 0.408 46 A N 4.484 127.005 122.820 -0.498 0.000 1.985 46 A HA -0.324 3.996 4.320 -0.000 0.000 0.223 46 A C 1.959 179.285 177.584 -0.430 0.000 1.189 46 A CA 2.159 53.767 52.037 -0.715 0.000 0.658 46 A CB -0.623 17.781 19.000 -0.994 0.000 0.820 46 A HN 0.764 nan 8.150 nan 0.000 0.464 47 R N -0.916 119.411 120.500 -0.288 0.000 2.237 47 R HA -0.025 4.315 4.340 -0.000 0.000 0.219 47 R C 0.604 176.804 176.300 -0.167 0.000 1.080 47 R CA 1.422 57.401 56.100 -0.202 0.000 0.995 47 R CB -0.466 29.750 30.300 -0.140 0.000 0.875 47 R HN 0.455 nan 8.270 nan 0.000 0.462 48 N N 0.713 119.317 118.700 -0.160 0.000 2.280 48 N HA 0.137 4.877 4.740 -0.000 0.000 0.192 48 N C -0.344 175.092 175.510 -0.123 0.000 1.109 48 N CA 0.267 53.252 53.050 -0.108 0.000 0.855 48 N CB 0.636 39.087 38.487 -0.061 0.000 0.974 48 N HN 0.213 nan 8.380 nan 0.000 0.482 49 L N 1.193 122.275 121.223 -0.235 0.000 2.276 49 L HA 0.287 4.627 4.340 -0.000 0.000 0.286 49 L C 1.327 177.969 176.870 -0.379 0.000 1.024 49 L CA -0.362 54.285 54.840 -0.321 0.000 0.826 49 L CB 1.644 43.348 42.059 -0.591 0.000 1.211 49 L HN -0.101 nan 8.230 nan 0.000 0.422 50 E N 3.467 123.579 120.200 -0.146 0.000 2.233 50 E HA -0.214 4.136 4.350 -0.000 0.000 0.199 50 E C 1.386 177.979 176.600 -0.012 0.000 1.004 50 E CA 1.861 58.228 56.400 -0.055 0.000 0.819 50 E CB 0.091 29.818 29.700 0.045 0.000 0.738 50 E HN 0.805 nan 8.360 nan 0.000 0.478 51 W N 1.590 122.901 121.300 0.018 0.000 2.770 51 W HA 0.048 4.708 4.660 -0.000 0.000 0.256 51 W C 0.468 177.002 176.519 0.025 0.000 1.291 51 W CA 0.498 57.858 57.345 0.024 0.000 1.396 51 W CB -0.826 28.654 29.460 0.033 0.000 1.114 51 W HN -0.213 nan 8.180 nan 0.000 0.637 52 T N 0.264 114.542 114.554 -0.460 0.000 2.907 52 T HA 0.026 4.376 4.350 -0.000 0.000 0.298 52 T C 0.571 175.184 174.700 -0.144 0.000 1.017 52 T CA -0.215 61.660 62.100 -0.376 0.000 1.118 52 T CB 1.602 70.086 68.868 -0.640 0.000 0.948 52 T HN -0.212 nan 8.240 nan 0.000 0.531 53 D N 1.824 122.194 120.400 -0.051 0.000 2.221 53 D HA -0.065 4.575 4.640 -0.000 0.000 0.204 53 D C 2.033 178.290 176.300 -0.071 0.000 0.982 53 D CA 1.163 55.147 54.000 -0.027 0.000 0.857 53 D CB -0.333 40.471 40.800 0.007 0.000 0.934 53 D HN 0.687 nan 8.370 nan 0.000 0.475 54 T N 0.268 114.747 114.554 -0.124 0.000 2.588 54 T HA -0.153 4.197 4.350 -0.000 0.000 0.261 54 T C 1.902 176.523 174.700 -0.132 0.000 1.069 54 T CA 1.841 63.858 62.100 -0.139 0.000 1.172 54 T CB -0.533 68.211 68.868 -0.206 0.000 0.863 54 T HN 0.190 nan 8.240 nan 0.000 0.408 55 A N 2.935 125.650 122.820 -0.174 0.000 1.837 55 A HA -0.135 4.185 4.320 -0.000 0.000 0.216 55 A C 1.525 179.055 177.584 -0.090 0.000 1.210 55 A CA 1.682 53.634 52.037 -0.142 0.000 0.632 55 A CB -0.797 18.095 19.000 -0.180 0.000 0.843 55 A HN 0.715 nan 8.150 nan 0.000 0.448 56 R N 0.000 120.454 120.500 -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 56.077 56.100 -0.038 0.000 0.000 56 R CB 0.000 30.293 30.300 -0.012 0.000 0.000 56 R HN 0.000 nan 8.270 nan 0.000 0.000