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 2zp8_1_E DATA FIRST_RESID 1 DATA SEQUENCE MVIATDDLEV ACPKCERAGE IEGTPCPACS GKGVILTAQG YTLLDFIQKH DATA SEQUENCE LNK 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.294 176.300 -0.010 0.000 1.140 1 M CA 0.000 55.295 55.300 -0.008 0.000 0.988 1 M CB 0.000 32.595 32.600 -0.008 0.000 1.302 2 V N -0.794 119.113 119.914 -0.012 0.000 2.488 2 V HA 0.244 4.364 4.120 0.000 0.000 0.246 2 V C 0.765 176.851 176.094 -0.014 0.000 1.046 2 V CA 0.972 63.264 62.300 -0.013 0.000 1.053 2 V CB -0.372 31.442 31.823 -0.016 0.000 0.679 2 V HN 0.754 nan 8.190 nan 0.000 0.458 3 I N 0.495 121.056 120.570 -0.015 0.000 2.466 3 I HA 0.824 4.994 4.170 0.000 0.000 0.289 3 I C -0.290 175.819 176.117 -0.014 0.000 1.026 3 I CA -0.780 60.511 61.300 -0.016 0.000 1.078 3 I CB 1.468 39.456 38.000 -0.020 0.000 1.249 3 I HN 0.144 nan 8.210 nan 0.000 0.429 4 A N 4.593 127.405 122.820 -0.013 0.000 2.288 4 A HA 0.538 4.858 4.320 0.000 0.000 0.328 4 A C 0.875 178.451 177.584 -0.014 0.000 1.123 4 A CA -0.392 51.638 52.037 -0.012 0.000 0.861 4 A CB 1.290 20.284 19.000 -0.010 0.000 1.272 4 A HN 0.803 nan 8.150 nan 0.000 0.490 5 T N 0.239 114.785 114.554 -0.014 0.000 2.759 5 T HA -0.137 4.214 4.350 0.000 0.000 0.269 5 T C 1.166 175.855 174.700 -0.018 0.000 1.042 5 T CA 2.272 64.362 62.100 -0.017 0.000 1.140 5 T CB -0.387 68.472 68.868 -0.015 0.000 0.864 5 T HN 0.715 nan 8.240 nan 0.000 0.455 6 D N 1.040 121.431 120.400 -0.014 0.000 2.228 6 D HA -0.101 4.539 4.640 0.000 0.000 0.203 6 D C 1.772 178.064 176.300 -0.013 0.000 0.988 6 D CA 0.875 54.867 54.000 -0.012 0.000 0.864 6 D CB -0.202 40.593 40.800 -0.009 0.000 0.928 6 D HN 0.375 nan 8.370 nan 0.000 0.469 7 D N -0.996 119.395 120.400 -0.015 0.000 2.347 7 D HA 0.030 4.670 4.640 0.000 0.000 0.213 7 D C 1.889 178.177 176.300 -0.020 0.000 0.985 7 D CA 0.273 54.264 54.000 -0.014 0.000 0.879 7 D CB 0.536 41.328 40.800 -0.014 0.000 0.919 7 D HN 0.308 nan 8.370 nan 0.000 0.526 8 L N -0.136 121.069 121.223 -0.029 0.000 2.445 8 L HA 0.211 4.551 4.340 0.000 0.000 0.207 8 L C 0.605 177.437 176.870 -0.063 0.000 1.053 8 L CA 0.344 55.155 54.840 -0.048 0.000 0.841 8 L CB 0.494 42.524 42.059 -0.048 0.000 1.074 8 L HN -0.244 nan 8.230 nan 0.000 0.479 9 E N 0.248 120.419 120.200 -0.047 0.000 2.199 9 E HA 0.511 4.861 4.350 0.000 0.000 0.269 9 E C -1.355 175.230 176.600 -0.025 0.000 0.899 9 E CA -0.431 55.941 56.400 -0.046 0.000 0.772 9 E CB 3.307 32.982 29.700 -0.041 0.000 1.155 9 E HN -0.206 nan 8.360 nan 0.000 0.408 10 V N 2.001 121.904 119.914 -0.018 0.000 2.531 10 V HA 0.399 4.520 4.120 0.000 0.000 0.301 10 V C -0.126 175.966 176.094 -0.004 0.000 1.034 10 V CA -0.860 61.436 62.300 -0.007 0.000 0.865 10 V CB 1.677 33.500 31.823 0.001 0.000 0.995 10 V HN 0.861 nan 8.190 nan 0.000 0.424 11 A N 3.405 126.223 122.820 -0.003 0.000 2.567 11 A HA 0.132 4.452 4.320 0.000 0.000 0.240 11 A C 0.535 178.121 177.584 0.003 0.000 1.053 11 A CA 0.245 52.281 52.037 -0.001 0.000 0.755 11 A CB -0.155 18.844 19.000 -0.001 0.000 0.978 11 A HN 1.122 nan 8.150 nan 0.000 0.507 12 C N 6.620 125.923 119.300 0.005 0.000 2.651 12 C HA 0.344 4.804 4.460 0.000 0.000 0.410 12 C C -0.282 174.712 174.990 0.007 0.000 1.372 12 C CA -1.101 57.923 59.018 0.009 0.000 1.707 12 C CB -0.144 27.602 27.740 0.011 0.000 2.501 12 C HN 0.772 nan 8.230 nan 0.000 0.598 13 P HA -0.128 nan 4.420 nan 0.000 0.220 13 P C 1.324 178.628 177.300 0.006 0.000 1.148 13 P CA 1.361 64.465 63.100 0.007 0.000 0.803 13 P CB 0.080 31.784 31.700 0.007 0.000 0.782 14 K N 0.441 120.846 120.400 0.008 0.000 2.007 14 K HA -0.098 4.222 4.320 0.000 0.000 0.206 14 K C 1.707 178.310 176.600 0.006 0.000 1.047 14 K CA 1.947 58.238 56.287 0.007 0.000 0.937 14 K CB -0.248 32.257 32.500 0.008 0.000 0.718 14 K HN 0.236 nan 8.250 nan 0.000 0.438 15 C N 0.419 119.723 119.300 0.006 0.000 2.855 15 C HA 0.380 4.840 4.460 0.000 0.000 0.279 15 C C 0.039 175.032 174.990 0.004 0.000 1.270 15 C CA -0.645 58.376 59.018 0.005 0.000 1.702 15 C CB -0.817 26.927 27.740 0.006 0.000 1.949 15 C HN 0.515 nan 8.230 nan 0.000 0.618 16 E N 0.897 121.099 120.200 0.004 0.000 2.328 16 E HA -0.324 4.026 4.350 0.000 0.000 0.233 16 E C 0.833 177.435 176.600 0.002 0.000 1.219 16 E CA 0.839 57.240 56.400 0.003 0.000 0.717 16 E CB -0.847 28.855 29.700 0.002 0.000 1.210 16 E HN 0.815 nan 8.360 nan 0.000 0.381 17 R N -3.219 117.282 120.500 0.002 0.000 3.840 17 R HA -0.335 4.005 4.340 0.000 0.000 0.464 17 R C 1.271 177.572 176.300 0.001 0.000 0.986 17 R CA 1.391 57.492 56.100 0.001 0.000 1.305 17 R CB -1.648 28.652 30.300 -0.001 0.000 1.950 17 R HN 0.394 nan 8.270 nan 0.000 0.526 18 A N -0.576 122.245 122.820 0.002 0.000 1.854 18 A HA 0.332 4.652 4.320 0.000 0.000 0.214 18 A C 1.905 179.491 177.584 0.003 0.000 1.192 18 A CA 2.014 54.052 52.037 0.002 0.000 0.611 18 A CB -0.463 18.538 19.000 0.003 0.000 0.832 18 A HN 1.279 nan 8.150 nan 0.000 0.442 19 G N -1.679 107.123 108.800 0.004 0.000 2.194 19 G HA2 -0.178 3.783 3.960 0.000 0.000 0.236 19 G HA3 -0.178 3.783 3.960 0.000 0.000 0.236 19 G C -0.060 174.844 174.900 0.006 0.000 0.987 19 G CA 0.433 45.536 45.100 0.006 0.000 0.635 19 G HN 0.641 nan 8.290 nan 0.000 0.520 20 E N -0.266 119.937 120.200 0.005 0.000 2.314 20 E HA 0.622 4.972 4.350 0.000 0.000 0.272 20 E C -0.584 176.019 176.600 0.004 0.000 0.884 20 E CA -1.006 55.397 56.400 0.005 0.000 0.753 20 E CB 1.821 31.523 29.700 0.004 0.000 1.213 20 E HN 0.080 nan 8.360 nan 0.000 0.432 21 I N 2.904 123.477 120.570 0.004 0.000 2.412 21 I HA 0.160 4.330 4.170 0.000 0.000 0.279 21 I C -0.011 176.108 176.117 0.004 0.000 1.063 21 I CA 0.025 61.328 61.300 0.004 0.000 1.193 21 I CB -0.053 37.950 38.000 0.005 0.000 1.370 21 I HN 0.842 nan 8.210 nan 0.000 0.479 22 E N 4.017 124.218 120.200 0.003 0.000 2.586 22 E HA -0.276 4.074 4.350 0.000 0.000 0.259 22 E C 1.145 177.746 176.600 0.003 0.000 1.107 22 E CA 0.636 57.037 56.400 0.003 0.000 0.754 22 E CB -1.032 28.669 29.700 0.003 0.000 1.335 22 E HN 1.113 nan 8.360 nan 0.000 0.411 23 G N -0.936 107.866 108.800 0.003 0.000 2.799 23 G HA2 -0.286 3.674 3.960 0.000 0.000 0.200 23 G HA3 -0.286 3.674 3.960 0.000 0.000 0.200 23 G C 0.368 175.270 174.900 0.003 0.000 1.206 23 G CA 0.014 45.115 45.100 0.003 0.000 0.827 23 G HN 0.670 nan 8.290 nan 0.000 0.511 24 T N 2.384 116.940 114.554 0.004 0.000 2.907 24 T HA 0.586 4.936 4.350 0.000 0.000 0.298 24 T C -2.280 172.423 174.700 0.005 0.000 1.017 24 T CA -1.019 61.083 62.100 0.004 0.000 1.118 24 T CB 1.868 70.739 68.868 0.004 0.000 0.948 24 T HN 0.389 nan 8.240 nan 0.000 0.531 25 P HA 0.094 nan 4.420 nan 0.000 0.267 25 P C 0.433 177.737 177.300 0.007 0.000 1.205 25 P CA -0.641 62.463 63.100 0.006 0.000 0.765 25 P CB 0.190 31.894 31.700 0.007 0.000 0.828 26 C N 6.440 125.745 119.300 0.008 0.000 2.634 26 C HA 0.092 4.552 4.460 0.000 0.000 0.418 26 C C -0.824 174.173 174.990 0.011 0.000 1.373 26 C CA -1.123 57.901 59.018 0.009 0.000 1.756 26 C CB -0.873 26.873 27.740 0.009 0.000 2.589 26 C HN 0.506 nan 8.230 nan 0.000 0.602 27 P HA -0.003 nan 4.420 nan 0.000 0.213 27 P C 1.550 178.859 177.300 0.014 0.000 1.169 27 P CA 2.433 65.540 63.100 0.011 0.000 0.885 27 P CB -0.134 31.571 31.700 0.009 0.000 0.779 28 A N 0.236 123.065 122.820 0.014 0.000 1.859 28 A HA -0.288 4.032 4.320 0.000 0.000 0.217 28 A C 2.500 180.098 177.584 0.024 0.000 1.198 28 A CA 2.574 54.622 52.037 0.018 0.000 0.629 28 A CB -1.980 17.030 19.000 0.016 0.000 0.830 28 A HN 0.461 nan 8.150 nan 0.000 0.446 29 C N -2.357 116.957 119.300 0.023 0.000 2.481 29 C HA 0.381 4.841 4.460 0.000 0.000 0.275 29 C C 1.161 176.169 174.990 0.031 0.000 1.419 29 C CA 0.163 59.197 59.018 0.028 0.000 1.773 29 C CB -1.214 26.538 27.740 0.020 0.000 1.862 29 C HN 0.997 nan 8.230 nan 0.000 0.530 30 S N 0.264 115.979 115.700 0.025 0.000 3.884 30 S HA 0.057 4.527 4.470 0.000 0.000 0.374 30 S C 1.117 175.729 174.600 0.021 0.000 0.971 30 S CA 1.054 59.268 58.200 0.024 0.000 1.152 30 S CB -2.265 60.954 63.200 0.031 0.000 0.877 30 S HN 2.430 nan 8.310 nan 0.000 0.491 31 G N 0.576 109.386 108.800 0.016 0.000 2.196 31 G HA2 -0.403 3.557 3.960 0.000 0.000 0.268 31 G HA3 -0.403 3.557 3.960 0.000 0.000 0.268 31 G C 0.857 175.763 174.900 0.011 0.000 0.975 31 G CA 0.988 46.095 45.100 0.012 0.000 0.648 31 G HN 0.579 nan 8.290 nan 0.000 0.538 32 K N -0.198 120.210 120.400 0.014 0.000 2.243 32 K HA 0.188 4.509 4.320 0.000 0.000 0.201 32 K C 2.336 178.938 176.600 0.004 0.000 1.051 32 K CA 1.258 57.551 56.287 0.010 0.000 0.970 32 K CB -0.315 32.193 32.500 0.014 0.000 0.755 32 K HN 1.292 nan 8.250 nan 0.000 0.465 33 G N 0.979 109.783 108.800 0.007 0.000 2.284 33 G HA2 -0.274 3.686 3.960 0.000 0.000 0.261 33 G HA3 -0.274 3.686 3.960 0.000 0.000 0.261 33 G C 0.242 175.143 174.900 0.002 0.000 0.997 33 G CA 0.740 45.842 45.100 0.004 0.000 0.621 33 G HN 0.164 nan 8.290 nan 0.000 0.534 34 V N 0.602 120.516 119.914 0.000 0.000 2.789 34 V HA 0.712 4.832 4.120 0.000 0.000 0.311 34 V C 0.127 176.221 176.094 0.000 0.000 1.073 34 V CA -1.079 61.218 62.300 -0.005 0.000 0.921 34 V CB 2.162 33.975 31.823 -0.017 0.000 1.009 34 V HN 0.282 nan 8.190 nan 0.000 0.426 35 I N 3.967 124.540 120.570 0.006 0.000 2.336 35 I HA 0.389 4.560 4.170 0.000 0.000 0.292 35 I C -0.382 175.733 176.117 -0.003 0.000 0.991 35 I CA -0.386 60.929 61.300 0.025 0.000 1.227 35 I CB 1.444 39.468 38.000 0.041 0.000 1.366 35 I HN 0.424 nan 8.210 nan 0.000 0.466 36 L N 5.819 127.021 121.223 -0.035 0.000 2.380 36 L HA 0.270 4.611 4.340 0.000 0.000 0.273 36 L C 0.977 177.824 176.870 -0.039 0.000 1.138 36 L CA -0.298 54.434 54.840 -0.181 0.000 0.832 36 L CB 0.629 42.303 42.059 -0.643 0.000 1.124 36 L HN 0.647 nan 8.230 nan 0.000 0.454 37 T N -0.429 114.097 114.554 -0.046 0.000 2.788 37 T HA 0.382 4.732 4.350 0.000 0.000 0.287 37 T C 1.277 176.034 174.700 0.096 0.000 1.007 37 T CA -0.210 61.910 62.100 0.033 0.000 1.005 37 T CB 1.371 70.243 68.868 0.006 0.000 1.012 37 T HN 0.638 nan 8.240 nan 0.000 0.530 38 A N 0.518 123.409 122.820 0.118 0.000 1.917 38 A HA -0.172 4.148 4.320 0.000 0.000 0.219 38 A C 2.418 180.063 177.584 0.103 0.000 1.182 38 A CA 2.275 54.395 52.037 0.139 0.000 0.633 38 A CB -1.419 17.631 19.000 0.082 0.000 0.819 38 A HN 0.960 nan 8.150 nan 0.000 0.448 39 Q N -0.330 119.498 119.800 0.047 0.000 2.135 39 Q HA -0.074 4.267 4.340 0.000 0.000 0.204 39 Q C 1.937 177.941 176.000 0.007 0.000 0.981 39 Q CA 2.217 58.031 55.803 0.018 0.000 0.856 39 Q CB -0.855 27.882 28.738 -0.002 0.000 0.902 39 Q HN 0.543 nan 8.270 nan 0.000 0.425 40 G N -0.975 107.808 108.800 -0.029 0.000 2.433 40 G HA2 -0.283 3.677 3.960 0.000 0.000 0.216 40 G HA3 -0.283 3.677 3.960 0.000 0.000 0.216 40 G C 0.999 175.835 174.900 -0.107 0.000 1.186 40 G CA 1.000 46.032 45.100 -0.113 0.000 0.779 40 G HN 0.484 nan 8.290 nan 0.000 0.543 41 Y N 1.133 121.450 120.300 0.027 0.000 2.181 41 Y HA -0.145 4.405 4.550 0.000 0.000 0.288 41 Y C 3.415 179.347 175.900 0.053 0.000 1.146 41 Y CA 1.506 59.629 58.100 0.037 0.000 1.164 41 Y CB -0.617 37.861 38.460 0.030 0.000 0.982 41 Y HN 0.132 nan 8.280 nan 0.000 0.515 42 T N 0.852 115.516 114.554 0.182 0.000 2.620 42 T HA -0.277 4.073 4.350 0.000 0.000 0.267 42 T C 1.863 176.642 174.700 0.132 0.000 1.044 42 T CA 1.969 64.140 62.100 0.118 0.000 1.161 42 T CB -0.642 68.251 68.868 0.043 0.000 0.862 42 T HN 0.255 nan 8.240 nan 0.000 0.438 43 L N -0.426 120.858 121.223 0.101 0.000 2.068 43 L HA 0.060 4.400 4.340 0.000 0.000 0.204 43 L C 2.474 179.470 176.870 0.209 0.000 1.076 43 L CA 0.513 55.438 54.840 0.142 0.000 0.753 43 L CB -0.557 41.543 42.059 0.068 0.000 0.910 43 L HN 0.163 nan 8.230 nan 0.000 0.439 44 L N 0.222 121.523 121.223 0.131 0.000 2.012 44 L HA -0.260 4.081 4.340 0.000 0.000 0.210 44 L C 2.158 179.123 176.870 0.159 0.000 1.073 44 L CA 1.913 56.823 54.840 0.116 0.000 0.748 44 L CB -0.688 41.403 42.059 0.054 0.000 0.891 44 L HN 0.227 nan 8.230 nan 0.000 0.431 45 D N -1.218 119.304 120.400 0.204 0.000 2.092 45 D HA -0.256 4.384 4.640 0.000 0.000 0.193 45 D C 2.036 178.460 176.300 0.207 0.000 0.994 45 D CA 1.564 55.676 54.000 0.187 0.000 0.828 45 D CB -0.378 40.535 40.800 0.187 0.000 0.963 45 D HN 0.357 nan 8.370 nan 0.000 0.450 46 F N 1.680 121.695 119.950 0.108 0.000 2.043 46 F HA -0.259 4.268 4.527 0.000 0.000 0.297 46 F C 2.130 178.033 175.800 0.171 0.000 1.121 46 F CA 1.355 59.437 58.000 0.136 0.000 1.199 46 F CB -0.300 38.737 39.000 0.061 0.000 0.968 46 F HN -0.141 nan 8.300 nan 0.000 0.478 47 I N 0.746 121.352 120.570 0.059 0.000 2.113 47 I HA -0.325 3.845 4.170 0.000 0.000 0.238 47 I C 2.529 178.618 176.117 -0.046 0.000 1.070 47 I CA 1.901 63.160 61.300 -0.069 0.000 1.332 47 I CB -1.727 36.311 38.000 0.064 0.000 1.044 47 I HN 0.386 nan 8.210 nan 0.000 0.402 48 Q N 1.126 120.935 119.800 0.015 0.000 2.173 48 Q HA -0.287 4.053 4.340 0.000 0.000 0.208 48 Q C 2.278 178.258 176.000 -0.033 0.000 0.989 48 Q CA 2.428 58.234 55.803 0.005 0.000 0.872 48 Q CB -0.122 28.636 28.738 0.033 0.000 0.909 48 Q HN 0.417 nan 8.270 nan 0.000 0.420 49 K N -0.974 119.399 120.400 -0.045 0.000 2.001 49 K HA -0.178 4.142 4.320 0.000 0.000 0.208 49 K C 1.698 178.148 176.600 -0.250 0.000 1.048 49 K CA 1.661 57.862 56.287 -0.143 0.000 0.932 49 K CB -0.106 32.317 32.500 -0.129 0.000 0.715 49 K HN 0.488 nan 8.250 nan 0.000 0.437 50 H N -0.605 118.331 119.070 -0.224 0.000 2.563 50 H HA 0.062 4.618 4.556 0.000 0.000 0.264 50 H C 0.054 175.285 175.328 -0.162 0.000 0.957 50 H CA -0.272 55.643 56.048 -0.221 0.000 1.173 50 H CB 0.349 29.895 29.762 -0.361 0.000 1.420 50 H HN 0.099 nan 8.280 nan 0.000 0.551 51 L N 2.420 123.619 121.223 -0.041 0.000 2.416 51 L HA -0.009 4.332 4.340 0.000 0.000 0.272 51 L C 0.396 177.249 176.870 -0.028 0.000 1.161 51 L CA 0.247 55.067 54.840 -0.033 0.000 0.845 51 L CB 0.300 42.342 42.059 -0.029 0.000 1.119 51 L HN 0.237 nan 8.230 nan 0.000 0.464 52 N N 1.666 120.354 118.700 -0.019 0.000 2.740 52 N HA -0.218 4.522 4.740 0.000 0.000 0.248 52 N C -0.588 174.909 175.510 -0.021 0.000 1.062 52 N CA 1.282 54.322 53.050 -0.017 0.000 0.704 52 N CB -1.054 37.424 38.487 -0.015 0.000 0.968 52 N HN 0.795 nan 8.380 nan 0.000 0.547 53 K N 0.000 120.387 120.400 -0.021 0.000 0.000 53 K HA 0.000 4.320 4.320 0.000 0.000 0.000 53 K CA 0.000 56.271 56.287 -0.026 0.000 0.000 53 K CB 0.000 32.477 32.500 -0.039 0.000 0.000 53 K HN 0.000 nan 8.250 nan 0.000 0.000