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 1uuc_1_A DATA FIRST_RESID 1 DATA SEQUENCE KNEDQEMcHE FQAFMKNGKL FcPQDKKPIQ SLDGIMFINK cATcKMILEK DATA SEQUENCE EAKSQ 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 1 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.595 176.600 -0.008 0.000 0.988 1 K CA 0.000 56.282 56.287 -0.008 0.000 0.838 1 K CB 0.000 32.495 32.500 -0.009 0.000 1.064 2 N N 1.390 120.086 118.700 -0.005 0.000 2.205 2 N HA -0.157 4.583 4.740 0.000 0.000 0.186 2 N C 0.993 176.499 175.510 -0.007 0.000 1.015 2 N CA 1.343 54.392 53.050 -0.003 0.000 0.862 2 N CB 0.027 38.513 38.487 -0.002 0.000 0.986 2 N HN 0.395 nan 8.380 nan 0.000 0.429 3 E N 1.018 121.211 120.200 -0.012 0.000 2.153 3 E HA -0.129 4.221 4.350 0.000 0.000 0.194 3 E C 0.993 177.578 176.600 -0.024 0.000 0.988 3 E CA 0.748 57.137 56.400 -0.018 0.000 0.811 3 E CB -0.262 29.426 29.700 -0.020 0.000 0.746 3 E HN 0.408 nan 8.360 nan 0.000 0.466 4 D N 0.899 121.285 120.400 -0.023 0.000 2.218 4 D HA -0.146 4.494 4.640 0.000 0.000 0.204 4 D C 1.875 178.160 176.300 -0.026 0.000 0.976 4 D CA 0.786 54.766 54.000 -0.033 0.000 0.853 4 D CB -0.210 40.574 40.800 -0.027 0.000 0.939 4 D HN 0.331 nan 8.370 nan 0.000 0.481 5 Q N 0.322 120.117 119.800 -0.007 0.000 2.167 5 Q HA -0.099 4.241 4.340 0.000 0.000 0.202 5 Q C 1.938 177.955 176.000 0.027 0.000 0.970 5 Q CA 0.724 56.534 55.803 0.012 0.000 0.855 5 Q CB -0.006 28.744 28.738 0.019 0.000 0.911 5 Q HN 0.447 nan 8.270 nan 0.000 0.438 6 E N 0.615 120.821 120.200 0.011 0.000 2.085 6 E HA -0.196 4.154 4.350 0.000 0.000 0.194 6 E C 1.938 178.548 176.600 0.017 0.000 0.994 6 E CA 1.089 57.499 56.400 0.017 0.000 0.801 6 E CB -0.117 29.568 29.700 -0.025 0.000 0.743 6 E HN 0.391 nan 8.360 nan 0.000 0.453 7 M N 0.171 119.744 119.600 -0.045 0.000 2.213 7 M HA -0.164 4.316 4.480 0.000 0.000 0.263 7 M C 2.538 178.774 176.300 -0.107 0.000 1.062 7 M CA 0.755 55.976 55.300 -0.132 0.000 1.105 7 M CB -0.251 32.221 32.600 -0.214 0.000 1.385 7 M HN 0.279 nan 8.290 nan 0.000 0.417 8 c N -0.185 118.412 118.600 -0.006 0.000 2.481 8 c HA -0.115 4.455 4.570 0.000 0.000 0.275 8 c C 2.743 176.923 174.090 0.151 0.000 1.419 8 c CA 0.551 56.931 56.329 0.085 0.000 1.773 8 c CB -1.322 41.232 42.510 0.072 0.000 1.862 8 c HN 0.552 nan 8.230 nan 0.000 0.530 9 H N 1.359 120.455 119.070 0.043 0.000 2.267 9 H HA -0.137 4.418 4.556 -0.001 0.000 0.297 9 H C 1.950 177.335 175.328 0.096 0.000 1.080 9 H CA 2.522 58.601 56.048 0.051 0.000 1.278 9 H CB -0.528 29.247 29.762 0.022 0.000 1.365 9 H HN 0.614 nan 8.280 nan 0.000 0.489 10 E N -0.669 119.785 120.200 0.423 0.000 2.110 10 E HA -0.143 4.207 4.350 0.000 0.000 0.193 10 E C 2.008 178.942 176.600 0.557 0.000 0.988 10 E CA 0.690 57.344 56.400 0.424 0.000 0.804 10 E CB -0.118 29.828 29.700 0.409 0.000 0.745 10 E HN 0.343 nan 8.360 nan 0.000 0.458 11 F N 1.236 121.320 119.950 0.223 0.000 2.748 11 F HA -0.002 4.522 4.527 -0.004 0.000 0.299 11 F C 2.304 178.195 175.800 0.151 0.000 1.154 11 F CA 0.586 58.740 58.000 0.257 0.000 1.446 11 F CB -0.222 38.843 39.000 0.108 0.000 1.112 11 F HN 0.021 nan 8.300 nan 0.000 0.584 12 Q N -0.121 119.798 119.800 0.198 0.000 2.137 12 Q HA -0.064 4.276 4.340 0.000 0.000 0.198 12 Q C 2.299 178.273 176.000 -0.044 0.000 0.960 12 Q CA 1.219 57.044 55.803 0.037 0.000 0.847 12 Q CB -0.003 28.692 28.738 -0.071 0.000 0.915 12 Q HN 0.265 nan 8.270 nan 0.000 0.448 13 A N -0.082 122.642 122.820 -0.159 0.000 1.969 13 A HA -0.092 4.228 4.320 0.000 0.000 0.218 13 A C 1.397 178.815 177.584 -0.277 0.000 1.169 13 A CA 0.742 52.607 52.037 -0.287 0.000 0.635 13 A CB -0.561 18.163 19.000 -0.459 0.000 0.810 13 A HN 0.444 nan 8.150 nan 0.000 0.445 14 F N -0.840 119.130 119.950 0.033 0.000 2.802 14 F HA 0.182 4.708 4.527 -0.002 0.000 0.300 14 F C 1.135 176.996 175.800 0.102 0.000 1.168 14 F CA 0.214 58.232 58.000 0.030 0.000 1.433 14 F CB -0.126 38.863 39.000 -0.018 0.000 1.115 14 F HN 0.108 nan 8.300 nan 0.000 0.582 15 M N 1.643 121.364 119.600 0.202 0.000 2.185 15 M HA 0.243 4.724 4.480 0.000 0.000 0.357 15 M C -0.631 175.792 176.300 0.205 0.000 1.260 15 M CA 0.510 55.936 55.300 0.210 0.000 1.124 15 M CB 0.335 32.999 32.600 0.106 0.000 1.600 15 M HN 0.057 nan 8.290 nan 0.000 0.467 16 K N 3.361 123.965 120.400 0.340 0.000 2.527 16 K HA 0.324 4.644 4.320 0.000 0.000 0.260 16 K C -0.187 176.569 176.600 0.260 0.000 0.937 16 K CA -0.849 55.571 56.287 0.222 0.000 0.826 16 K CB 1.380 33.904 32.500 0.041 0.000 1.359 16 K HN 0.692 nan 8.250 nan 0.000 0.434 17 N N 0.651 119.432 118.700 0.135 0.000 2.708 17 N HA -0.214 4.526 4.740 0.000 0.000 0.249 17 N C 0.524 176.087 175.510 0.087 0.000 1.097 17 N CA 1.636 54.751 53.050 0.107 0.000 0.710 17 N CB -1.229 37.342 38.487 0.139 0.000 1.032 17 N HN 1.104 nan 8.380 nan 0.000 0.551 18 G N -1.275 107.570 108.800 0.076 0.000 2.153 18 G HA2 -0.369 3.591 3.960 0.000 0.000 0.252 18 G HA3 -0.369 3.591 3.960 0.000 0.000 0.252 18 G C -0.022 174.894 174.900 0.026 0.000 0.994 18 G CA 0.906 46.032 45.100 0.043 0.000 0.698 18 G HN 0.649 nan 8.290 nan 0.000 0.521 19 K N -0.252 120.180 120.400 0.052 0.000 2.267 19 K HA 0.676 4.996 4.320 0.000 0.000 0.246 19 K C -0.526 176.022 176.600 -0.088 0.000 0.954 19 K CA -1.027 55.207 56.287 -0.088 0.000 0.824 19 K CB 1.256 33.617 32.500 -0.232 0.000 1.167 19 K HN 0.123 nan 8.250 nan 0.000 0.431 20 L N 4.785 125.881 121.223 -0.211 0.000 2.272 20 L HA 0.324 4.664 4.340 0.000 0.000 0.284 20 L C -0.873 175.808 176.870 -0.314 0.000 1.045 20 L CA -0.632 54.118 54.840 -0.149 0.000 0.842 20 L CB 0.099 42.083 42.059 -0.124 0.000 1.224 20 L HN 0.625 nan 8.230 nan 0.000 0.430 21 F N 3.622 123.498 119.950 -0.123 0.000 2.705 21 F HA 0.084 4.613 4.527 0.003 0.000 0.355 21 F C 1.168 176.753 175.800 -0.358 0.000 1.172 21 F CA -0.692 57.218 58.000 -0.151 0.000 1.332 21 F CB -0.485 38.494 39.000 -0.036 0.000 1.621 21 F HN 0.487 nan 8.300 nan 0.000 0.605 22 c N 2.310 120.604 118.600 -0.510 0.000 2.616 22 c HA 0.248 4.818 4.570 0.000 0.000 0.402 22 c C -1.386 172.447 174.090 -0.429 0.000 1.436 22 c CA -1.947 53.761 56.329 -1.033 0.000 1.521 22 c CB -1.203 40.629 42.510 -1.129 0.000 2.413 22 c HN 0.361 nan 8.230 nan 0.000 0.617 23 P HA 0.261 nan 4.420 nan 0.000 0.277 23 P C -0.816 176.472 177.300 -0.019 0.000 1.271 23 P CA -0.203 62.744 63.100 -0.256 0.000 0.795 23 P CB 0.596 31.997 31.700 -0.498 0.000 1.101 24 Q N 0.361 120.132 119.800 -0.049 0.000 2.323 24 Q HA 0.178 4.518 4.340 0.000 0.000 0.257 24 Q C -0.483 175.447 176.000 -0.117 0.000 1.022 24 Q CA 0.064 55.812 55.803 -0.091 0.000 0.919 24 Q CB 0.115 28.792 28.738 -0.102 0.000 1.220 24 Q HN 0.376 nan 8.270 nan 0.000 0.427 25 D N 1.908 122.177 120.400 -0.220 0.000 2.277 25 D HA 0.045 4.685 4.640 0.000 0.000 0.249 25 D C 0.559 176.739 176.300 -0.199 0.000 1.134 25 D CA -0.183 53.754 54.000 -0.104 0.000 0.863 25 D CB 0.900 41.779 40.800 0.131 0.000 1.143 25 D HN 0.270 nan 8.370 nan 0.000 0.458 26 K N 1.991 122.340 120.400 -0.085 0.000 2.152 26 K HA -0.168 4.152 4.320 0.000 0.000 0.206 26 K C 0.488 177.040 176.600 -0.081 0.000 1.048 26 K CA 0.890 57.129 56.287 -0.080 0.000 0.933 26 K CB 0.010 32.492 32.500 -0.031 0.000 0.721 26 K HN 0.134 nan 8.250 nan 0.000 0.447 27 K N 2.150 122.522 120.400 -0.046 0.000 2.268 27 K HA 0.121 4.442 4.320 0.000 0.000 0.276 27 K C -2.634 173.958 176.600 -0.013 0.000 1.080 27 K CA -2.695 53.585 56.287 -0.013 0.000 0.910 27 K CB 0.931 33.452 32.500 0.035 0.000 1.163 27 K HN -0.176 nan 8.250 nan 0.000 0.465 28 P HA 0.107 nan 4.420 nan 0.000 0.276 28 P C -0.510 176.880 177.300 0.151 0.000 1.230 28 P CA -0.223 62.874 63.100 -0.005 0.000 0.776 28 P CB 0.891 32.570 31.700 -0.036 0.000 0.888 29 I N 2.057 122.824 120.570 0.328 0.000 2.797 29 I HA 0.231 4.401 4.170 0.000 0.000 0.307 29 I C -0.264 175.925 176.117 0.119 0.000 1.033 29 I CA -1.266 60.141 61.300 0.179 0.000 1.071 29 I CB 2.109 40.182 38.000 0.121 0.000 1.255 29 I HN 0.276 nan 8.210 nan 0.000 0.445 30 Q N 4.641 124.472 119.800 0.052 0.000 2.360 30 Q HA 0.247 4.587 4.340 0.000 0.000 0.254 30 Q C -0.315 175.686 176.000 0.000 0.000 0.975 30 Q CA -0.474 55.348 55.803 0.032 0.000 0.912 30 Q CB 1.468 30.218 28.738 0.021 0.000 1.212 30 Q HN 0.668 nan 8.270 nan 0.000 0.452 31 S N 1.990 117.687 115.700 -0.006 0.000 2.632 31 S HA 0.283 4.753 4.470 0.000 0.000 0.267 31 S C 0.790 175.379 174.600 -0.019 0.000 1.276 31 S CA -0.660 57.519 58.200 -0.035 0.000 0.998 31 S CB 0.611 63.783 63.200 -0.047 0.000 0.953 31 S HN 0.664 nan 8.310 nan 0.000 0.547 32 L N -1.208 120.000 121.223 -0.024 0.000 2.590 32 L HA 0.487 4.827 4.340 0.000 0.000 0.227 32 L C 1.548 178.411 176.870 -0.011 0.000 1.099 32 L CA 0.311 55.143 54.840 -0.014 0.000 0.872 32 L CB -0.536 41.513 42.059 -0.016 0.000 1.088 32 L HN 0.639 nan 8.230 nan 0.000 0.479 33 D N 1.423 121.815 120.400 -0.014 0.000 2.378 33 D HA 0.060 4.700 4.640 0.000 0.000 0.227 33 D C 1.703 178.002 176.300 -0.002 0.000 1.012 33 D CA 1.096 55.092 54.000 -0.008 0.000 0.905 33 D CB 0.150 40.943 40.800 -0.010 0.000 0.895 33 D HN 0.511 nan 8.370 nan 0.000 0.532 34 G N -0.386 108.415 108.800 0.001 0.000 2.163 34 G HA2 -0.198 3.762 3.960 0.000 0.000 0.213 34 G HA3 -0.198 3.762 3.960 0.000 0.000 0.213 34 G C 0.269 175.176 174.900 0.013 0.000 0.991 34 G CA 0.139 45.243 45.100 0.006 0.000 0.653 34 G HN 0.358 nan 8.290 nan 0.000 0.518 35 I N 0.176 120.754 120.570 0.014 0.000 2.910 35 I HA 0.621 4.791 4.170 0.000 0.000 0.310 35 I C 0.554 176.696 176.117 0.042 0.000 1.043 35 I CA -1.352 59.966 61.300 0.029 0.000 1.053 35 I CB 1.805 39.823 38.000 0.030 0.000 1.242 35 I HN -0.069 nan 8.210 nan 0.000 0.452 36 M N 3.795 123.439 119.600 0.073 0.000 2.080 36 M HA 0.246 4.726 4.480 0.000 0.000 0.350 36 M C 0.080 176.515 176.300 0.224 0.000 1.143 36 M CA -0.181 55.183 55.300 0.108 0.000 1.064 36 M CB 0.648 33.301 32.600 0.088 0.000 1.429 36 M HN 0.767 nan 8.290 nan 0.000 0.418 37 F N 1.728 121.670 119.950 -0.014 0.000 2.565 37 F HA -0.461 4.068 4.527 0.004 0.000 0.684 37 F C 1.037 176.842 175.800 0.008 0.000 0.487 37 F CA 2.365 60.351 58.000 -0.024 0.000 0.725 37 F CB -0.858 38.139 39.000 -0.006 0.000 1.613 37 F HN 0.510 nan 8.300 nan 0.000 0.264 38 I N 1.337 122.130 120.570 0.372 0.000 2.367 38 I HA -0.360 3.810 4.170 0.000 0.000 0.256 38 I C 2.157 178.314 176.117 0.067 0.000 1.132 38 I CA 2.309 63.764 61.300 0.259 0.000 1.397 38 I CB -1.923 36.195 38.000 0.197 0.000 1.074 38 I HN 0.557 nan 8.210 nan 0.000 0.435 39 N N 1.498 120.190 118.700 -0.013 0.000 2.094 39 N HA -0.223 4.517 4.740 0.000 0.000 0.191 39 N C 1.703 177.163 175.510 -0.083 0.000 1.023 39 N CA 1.482 54.506 53.050 -0.043 0.000 0.857 39 N CB -0.084 38.365 38.487 -0.064 0.000 1.013 39 N HN 0.341 nan 8.380 nan 0.000 0.426 40 K N -0.510 119.724 120.400 -0.278 0.000 2.107 40 K HA -0.209 4.111 4.320 0.000 0.000 0.211 40 K C 2.214 178.947 176.600 0.222 0.000 1.049 40 K CA 1.489 57.536 56.287 -0.399 0.000 0.927 40 K CB -0.619 30.977 32.500 -1.508 0.000 0.714 40 K HN 0.331 nan 8.250 nan 0.000 0.452 41 c N 0.122 118.972 118.600 0.417 0.000 2.457 41 c HA 0.044 4.614 4.570 0.000 0.000 0.278 41 c C 2.800 176.964 174.090 0.123 0.000 1.309 41 c CA 0.824 57.331 56.329 0.297 0.000 1.735 41 c CB -0.695 41.907 42.510 0.153 0.000 1.992 41 c HN 0.550 nan 8.230 nan 0.000 0.493 42 A N -0.549 122.319 122.820 0.079 0.000 2.072 42 A HA 0.001 4.321 4.320 0.000 0.000 0.216 42 A C 2.115 179.716 177.584 0.030 0.000 1.156 42 A CA 2.028 54.088 52.037 0.037 0.000 0.701 42 A CB -0.544 18.470 19.000 0.024 0.000 0.816 42 A HN 0.634 nan 8.150 nan 0.000 0.458 43 T N -1.785 112.786 114.554 0.029 0.000 2.925 43 T HA -0.096 4.254 4.350 0.000 0.000 0.245 43 T C 1.977 176.699 174.700 0.036 0.000 1.025 43 T CA 0.898 63.005 62.100 0.012 0.000 1.149 43 T CB -1.028 67.826 68.868 -0.023 0.000 0.866 43 T HN 0.485 nan 8.240 nan 0.000 0.437 44 c N 2.071 120.715 118.600 0.074 0.000 2.413 44 c HA -0.040 4.530 4.570 0.000 0.000 0.276 44 c C 2.729 176.876 174.090 0.096 0.000 1.248 44 c CA 1.249 57.648 56.329 0.116 0.000 1.742 44 c CB -1.025 41.644 42.510 0.265 0.000 2.017 44 c HN 0.581 nan 8.230 nan 0.000 0.481 45 K N -0.259 120.193 120.400 0.087 0.000 2.044 45 K HA -0.186 4.134 4.320 0.000 0.000 0.210 45 K C 2.105 178.722 176.600 0.028 0.000 1.049 45 K CA 2.148 58.459 56.287 0.041 0.000 0.927 45 K CB -0.311 32.198 32.500 0.015 0.000 0.713 45 K HN 0.553 nan 8.250 nan 0.000 0.443 46 M N 0.163 119.777 119.600 0.024 0.000 2.374 46 M HA -0.089 4.391 4.480 0.000 0.000 0.264 46 M C 1.888 178.199 176.300 0.019 0.000 1.067 46 M CA 1.163 56.472 55.300 0.016 0.000 1.103 46 M CB -0.039 32.568 32.600 0.011 0.000 1.402 46 M HN 0.172 nan 8.290 nan 0.000 0.444 47 I N -0.276 120.310 120.570 0.027 0.000 2.716 47 I HA -0.170 4.000 4.170 0.000 0.000 0.259 47 I C 2.028 178.162 176.117 0.029 0.000 1.172 47 I CA 0.676 61.991 61.300 0.026 0.000 1.478 47 I CB -0.115 37.903 38.000 0.031 0.000 1.104 47 I HN 0.249 nan 8.210 nan 0.000 0.439 48 L N 0.288 121.532 121.223 0.036 0.000 2.240 48 L HA -0.081 4.259 4.340 0.000 0.000 0.211 48 L C 2.250 179.133 176.870 0.021 0.000 1.106 48 L CA 1.101 55.960 54.840 0.032 0.000 0.793 48 L CB -0.394 41.690 42.059 0.042 0.000 0.927 48 L HN 0.269 nan 8.230 nan 0.000 0.446 49 E N 0.279 120.490 120.200 0.018 0.000 2.112 49 E HA -0.214 4.136 4.350 0.000 0.000 0.190 49 E C 2.019 178.625 176.600 0.010 0.000 0.979 49 E CA 0.568 56.975 56.400 0.012 0.000 0.814 49 E CB 0.089 29.794 29.700 0.008 0.000 0.762 49 E HN 0.298 nan 8.360 nan 0.000 0.460 50 K N 1.478 121.885 120.400 0.011 0.000 2.113 50 K HA -0.239 4.081 4.320 0.000 0.000 0.208 50 K C 1.740 178.345 176.600 0.009 0.000 1.047 50 K CA 1.509 57.801 56.287 0.009 0.000 0.928 50 K CB 0.059 32.565 32.500 0.010 0.000 0.716 50 K HN 0.103 nan 8.250 nan 0.000 0.446 51 E N -0.255 119.951 120.200 0.010 0.000 2.153 51 E HA -0.174 4.176 4.350 0.000 0.000 0.194 51 E C 1.872 178.476 176.600 0.007 0.000 0.988 51 E CA 0.863 57.268 56.400 0.008 0.000 0.811 51 E CB -0.086 29.619 29.700 0.008 0.000 0.746 51 E HN 0.433 nan 8.360 nan 0.000 0.466 52 A N 1.653 124.477 122.820 0.007 0.000 2.019 52 A HA -0.201 4.119 4.320 0.000 0.000 0.219 52 A C 1.869 179.456 177.584 0.005 0.000 1.164 52 A CA 1.156 53.197 52.037 0.006 0.000 0.644 52 A CB -0.232 18.772 19.000 0.007 0.000 0.805 52 A HN 0.064 nan 8.150 nan 0.000 0.449 53 K N 0.128 120.531 120.400 0.005 0.000 2.147 53 K HA -0.083 4.237 4.320 0.000 0.000 0.205 53 K C 2.100 178.703 176.600 0.004 0.000 1.049 53 K CA 1.393 57.682 56.287 0.004 0.000 0.936 53 K CB -0.178 32.325 32.500 0.004 0.000 0.722 53 K HN 0.441 nan 8.250 nan 0.000 0.446 54 S N 1.338 117.041 115.700 0.004 0.000 2.419 54 S HA -0.130 4.340 4.470 0.000 0.000 0.233 54 S C 0.892 175.494 174.600 0.003 0.000 1.016 54 S CA 0.941 59.143 58.200 0.003 0.000 0.974 54 S CB -0.110 63.092 63.200 0.004 0.000 0.786 54 S HN 0.351 nan 8.310 nan 0.000 0.492 55 Q N 0.000 119.802 119.800 0.003 0.000 2.315 55 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 55 Q CA 0.000 55.805 55.803 0.003 0.000 1.022 55 Q CB 0.000 28.740 28.738 0.003 0.000 1.108 55 Q HN 0.000 nan 8.270 nan 0.000 0.481