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 3i1m_1_U DATA FIRST_RESID 3 DATA SEQUENCE IKVRENEPFD VALRRFKRSC EKAGVLAEVR RREFYEKPTT ERKRAKASAV DATA SEQUENCE K 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 3 I HA 0.000 nan 4.170 nan 0.000 0.288 3 I C 0.000 175.925 176.117 -0.320 0.000 1.063 3 I CA 0.000 60.962 61.300 -0.564 0.000 1.566 3 I CB 0.000 37.806 38.000 -0.323 0.000 1.214 4 K N 4.034 124.302 120.400 -0.219 0.000 2.138 4 K HA 0.702 5.022 4.320 0.000 0.000 0.263 4 K C -0.427 176.178 176.600 0.007 0.000 0.965 4 K CA -0.554 55.688 56.287 -0.075 0.000 0.868 4 K CB 2.084 34.552 32.500 -0.054 0.000 1.083 4 K HN 0.116 nan 8.250 nan 0.000 0.443 5 V N -0.825 119.106 119.914 0.028 0.000 2.709 5 V HA 0.657 4.777 4.120 0.000 0.000 0.308 5 V C -0.949 175.149 176.094 0.007 0.000 1.062 5 V CA -1.053 61.273 62.300 0.044 0.000 0.901 5 V CB 1.674 33.537 31.823 0.066 0.000 1.003 5 V HN 0.808 nan 8.190 nan 0.000 0.425 6 R N 2.753 123.241 120.500 -0.021 0.000 2.435 6 R HA 0.562 4.902 4.340 0.000 0.000 0.308 6 R C -1.078 175.144 176.300 -0.130 0.000 0.975 6 R CA -0.568 55.506 56.100 -0.043 0.000 0.867 6 R CB 2.257 32.543 30.300 -0.023 0.000 1.171 6 R HN 0.780 nan 8.270 nan 0.000 0.470 7 E N 2.164 122.224 120.200 -0.232 0.000 2.204 7 E HA 0.238 4.588 4.350 0.000 0.000 0.276 7 E C -0.051 176.183 176.600 -0.611 0.000 0.974 7 E CA -0.429 55.594 56.400 -0.629 0.000 0.815 7 E CB 2.078 31.051 29.700 -1.211 0.000 1.119 7 E HN 0.509 nan 8.360 nan 0.000 0.393 8 N N 1.459 119.846 118.700 -0.522 0.000 1.972 8 N HA -0.070 4.670 4.740 0.000 0.000 0.237 8 N C 1.283 176.884 175.510 0.152 0.000 1.170 8 N CA 0.257 53.228 53.050 -0.133 0.000 0.986 8 N CB 0.272 38.707 38.487 -0.087 0.000 1.289 8 N HN 0.481 nan 8.380 nan 0.000 0.449 9 E N 0.683 120.979 120.200 0.160 0.000 2.057 9 E HA 0.116 4.466 4.350 0.000 0.000 0.190 9 E C -1.766 175.031 176.600 0.328 0.000 0.969 9 E CA 0.262 56.798 56.400 0.226 0.000 0.812 9 E CB -1.121 28.645 29.700 0.110 0.000 0.777 9 E HN 0.350 nan 8.360 nan 0.000 0.455 10 P HA 0.351 nan 4.420 nan 0.000 0.300 10 P C -0.727 176.896 177.300 0.538 0.000 1.326 10 P CA -0.447 62.824 63.100 0.286 0.000 0.844 10 P CB 0.488 32.275 31.700 0.144 0.000 0.992 11 F N -0.437 119.515 119.950 0.003 0.000 2.316 11 F HA 0.223 4.750 4.527 0.000 0.000 0.317 11 F C -1.369 174.434 175.800 0.005 0.000 0.912 11 F CA -0.713 57.289 58.000 0.004 0.000 0.899 11 F CB -0.370 38.634 39.000 0.005 0.000 3.984 11 F HN 0.273 nan 8.300 nan 0.000 0.181 12 D N -0.248 120.003 120.400 -0.248 0.000 1.865 12 D HA 0.053 4.693 4.640 0.000 0.000 0.724 12 D C -0.489 175.787 176.300 -0.040 0.000 0.664 12 D CA 0.737 54.514 54.000 -0.372 0.000 1.254 12 D CB 0.882 41.518 40.800 -0.273 0.000 1.302 12 D HN 0.501 nan 8.370 nan 0.000 0.400 13 V N 1.026 120.985 119.914 0.074 0.000 3.133 13 V HA 0.574 4.694 4.120 0.000 0.000 0.305 13 V C 1.478 177.667 176.094 0.158 0.000 1.084 13 V CA 0.856 63.211 62.300 0.093 0.000 1.089 13 V CB 1.550 33.417 31.823 0.073 0.000 1.073 13 V HN 0.196 nan 8.190 nan 0.000 0.477 14 A N 3.436 126.320 122.820 0.108 0.000 1.840 14 A HA 0.078 4.398 4.320 0.000 0.000 0.214 14 A C 1.352 178.991 177.584 0.091 0.000 1.198 14 A CA 1.723 53.823 52.037 0.105 0.000 0.608 14 A CB -0.694 18.350 19.000 0.073 0.000 0.839 14 A HN 1.459 nan 8.150 nan 0.000 0.443 15 L N -2.883 118.381 121.223 0.068 0.000 4.937 15 L HA -0.207 4.133 4.340 0.000 0.000 0.422 15 L C 0.910 177.807 176.870 0.044 0.000 1.059 15 L CA 0.966 55.835 54.840 0.048 0.000 1.111 15 L CB -1.820 40.265 42.059 0.043 0.000 2.033 15 L HN 0.521 nan 8.230 nan 0.000 0.708 16 R N 1.191 121.729 120.500 0.064 0.000 3.688 16 R HA 0.179 4.519 4.340 0.000 0.000 0.194 16 R C 1.201 177.558 176.300 0.095 0.000 1.677 16 R CA -0.143 56.012 56.100 0.092 0.000 1.351 16 R CB 0.027 30.386 30.300 0.099 0.000 1.338 16 R HN 0.270 nan 8.270 nan 0.000 0.731 17 R N 1.241 121.782 120.500 0.068 0.000 2.328 17 R HA -0.045 4.295 4.340 0.000 0.000 0.200 17 R C 1.013 177.385 176.300 0.119 0.000 0.983 17 R CA 0.363 56.499 56.100 0.061 0.000 1.062 17 R CB 0.056 30.364 30.300 0.012 0.000 0.956 17 R HN 0.550 nan 8.270 nan 0.000 0.479 18 F N 1.405 121.353 119.950 -0.003 0.000 2.186 18 F HA -0.181 4.346 4.527 0.000 0.000 0.299 18 F C 1.698 177.496 175.800 -0.004 0.000 1.090 18 F CA 0.838 58.834 58.000 -0.006 0.000 1.307 18 F CB 0.380 39.375 39.000 -0.008 0.000 1.019 18 F HN -0.103 nan 8.300 nan 0.000 0.489 19 K N 0.259 120.789 120.400 0.216 0.000 2.418 19 K HA 0.017 4.337 4.320 0.000 0.000 0.195 19 K C 1.331 177.980 176.600 0.082 0.000 1.035 19 K CA 0.440 56.782 56.287 0.091 0.000 1.003 19 K CB -0.254 32.273 32.500 0.046 0.000 0.793 19 K HN 0.271 nan 8.250 nan 0.000 0.494 20 R N 0.066 120.624 120.500 0.096 0.000 2.310 20 R HA 0.088 4.428 4.340 0.000 0.000 0.202 20 R C 1.637 177.978 176.300 0.069 0.000 0.933 20 R CA 0.268 56.407 56.100 0.064 0.000 1.054 20 R CB -0.052 30.278 30.300 0.050 0.000 0.985 20 R HN 0.048 nan 8.270 nan 0.000 0.489 21 S N -1.189 114.577 115.700 0.111 0.000 2.506 21 S HA 0.073 4.543 4.470 0.000 0.000 0.219 21 S C 1.107 175.764 174.600 0.095 0.000 1.031 21 S CA 0.211 58.481 58.200 0.115 0.000 0.911 21 S CB 0.325 63.642 63.200 0.196 0.000 0.812 21 S HN 0.412 nan 8.310 nan 0.000 0.497 22 C N -0.558 118.788 119.300 0.076 0.000 3.292 22 C HA 0.396 4.856 4.460 0.000 0.000 0.171 22 C C 1.363 176.360 174.990 0.010 0.000 2.630 22 C CA -0.622 58.419 59.018 0.037 0.000 0.971 22 C CB -0.712 27.047 27.740 0.033 0.000 1.277 22 C HN 0.422 nan 8.230 nan 0.000 0.698 23 E N 1.538 121.733 120.200 -0.008 0.000 4.512 23 E HA 0.009 4.359 4.350 0.000 0.000 0.573 23 E C 0.424 177.021 176.600 -0.004 0.000 1.311 23 E CA 0.606 56.996 56.400 -0.017 0.000 3.861 23 E CB -0.150 29.526 29.700 -0.038 0.000 1.710 23 E HN 0.426 nan 8.360 nan 0.000 0.368 24 K N -1.095 119.301 120.400 -0.006 0.000 2.262 24 K HA -0.384 3.936 4.320 0.000 0.000 0.128 24 K C 1.246 177.850 176.600 0.006 0.000 1.418 24 K CA 1.071 57.359 56.287 0.002 0.000 0.647 24 K CB -0.999 31.507 32.500 0.009 0.000 0.516 24 K HN 0.527 nan 8.250 nan 0.000 0.989 25 A N 0.289 123.116 122.820 0.011 0.000 1.985 25 A HA -0.233 4.087 4.320 0.000 0.000 0.223 25 A C 2.143 179.733 177.584 0.011 0.000 1.189 25 A CA 3.282 55.327 52.037 0.013 0.000 0.658 25 A CB -1.542 17.468 19.000 0.016 0.000 0.820 25 A HN 0.893 nan 8.150 nan 0.000 0.464 26 G N -0.701 108.104 108.800 0.008 0.000 2.812 26 G HA2 -0.306 3.654 3.960 0.000 0.000 0.218 26 G HA3 -0.306 3.654 3.960 0.000 0.000 0.218 26 G C 1.431 176.328 174.900 -0.004 0.000 1.287 26 G CA 2.599 47.700 45.100 0.003 0.000 0.796 26 G HN 0.827 nan 8.290 nan 0.000 0.649 27 V N -0.097 119.812 119.914 -0.008 0.000 3.125 27 V HA 0.260 4.380 4.120 0.000 0.000 0.249 27 V C 2.679 178.772 176.094 -0.003 0.000 1.113 27 V CA 0.446 62.738 62.300 -0.013 0.000 1.106 27 V CB -0.132 31.679 31.823 -0.020 0.000 0.768 27 V HN 0.297 nan 8.190 nan 0.000 0.468 28 L N 0.696 121.919 121.223 0.001 0.000 2.201 28 L HA -0.050 4.290 4.340 0.000 0.000 0.212 28 L C 2.601 179.481 176.870 0.017 0.000 1.105 28 L CA 1.417 56.261 54.840 0.007 0.000 0.775 28 L CB -0.352 41.710 42.059 0.005 0.000 0.913 28 L HN 0.416 nan 8.230 nan 0.000 0.440 29 A N -0.926 121.906 122.820 0.021 0.000 2.067 29 A HA -0.174 4.146 4.320 0.000 0.000 0.217 29 A C 2.179 179.794 177.584 0.051 0.000 1.156 29 A CA 1.034 53.091 52.037 0.033 0.000 0.683 29 A CB -0.222 18.797 19.000 0.032 0.000 0.808 29 A HN 0.458 nan 8.150 nan 0.000 0.455 30 E N 0.118 120.341 120.200 0.038 0.000 2.028 30 E HA -0.063 4.287 4.350 0.000 0.000 0.190 30 E C -0.176 176.471 176.600 0.077 0.000 0.984 30 E CA 1.195 57.621 56.400 0.043 0.000 0.800 30 E CB 0.067 29.756 29.700 -0.018 0.000 0.758 30 E HN 0.262 nan 8.360 nan 0.000 0.448 31 V N 2.330 122.273 119.914 0.047 0.000 2.162 31 V HA 0.251 4.371 4.120 0.000 0.000 0.255 31 V C 0.588 176.714 176.094 0.055 0.000 1.304 31 V CA 0.224 62.556 62.300 0.053 0.000 1.198 31 V CB 0.006 31.844 31.823 0.024 0.000 1.333 31 V HN 0.217 nan 8.190 nan 0.000 0.493 32 R N 2.261 122.806 120.500 0.074 0.000 2.486 32 R HA 0.346 4.686 4.340 0.000 0.000 0.388 32 R C 0.276 176.606 176.300 0.049 0.000 0.810 32 R CA -0.137 55.995 56.100 0.052 0.000 1.057 32 R CB 0.460 30.785 30.300 0.043 0.000 1.670 32 R HN 0.617 nan 8.270 nan 0.000 0.551 33 R N -0.162 120.377 120.500 0.065 0.000 3.875 33 R HA 0.284 4.624 4.340 0.000 0.000 0.255 33 R C -1.046 175.274 176.300 0.034 0.000 0.953 33 R CA -0.788 55.330 56.100 0.030 0.000 0.771 33 R CB 0.780 31.074 30.300 -0.009 0.000 1.781 33 R HN 0.075 nan 8.270 nan 0.000 0.393 34 R N 1.958 122.434 120.500 -0.040 0.000 2.505 34 R HA -0.102 4.239 4.340 0.000 0.000 0.274 34 R C 1.000 177.345 176.300 0.075 0.000 0.955 34 R CA 0.310 56.385 56.100 -0.042 0.000 1.109 34 R CB 0.234 30.429 30.300 -0.175 0.000 0.890 34 R HN 0.520 nan 8.270 nan 0.000 0.415 35 E N 1.869 122.142 120.200 0.122 0.000 2.271 35 E HA -0.308 4.042 4.350 0.000 0.000 0.209 35 E C 0.466 177.267 176.600 0.336 0.000 1.046 35 E CA 1.877 58.398 56.400 0.202 0.000 0.840 35 E CB -0.133 29.725 29.700 0.264 0.000 0.738 35 E HN 0.622 nan 8.360 nan 0.000 0.470 36 F N -2.859 117.138 119.950 0.078 0.000 2.537 36 F HA -0.520 4.007 4.527 0.000 0.000 0.738 36 F C 1.406 177.305 175.800 0.164 0.000 0.485 36 F CA 2.262 60.307 58.000 0.076 0.000 0.741 36 F CB -1.240 37.777 39.000 0.030 0.000 1.603 36 F HN 0.200 nan 8.300 nan 0.000 0.275 37 Y N -1.240 119.208 120.300 0.248 0.000 2.850 37 Y HA -0.436 4.114 4.550 0.000 0.000 0.469 37 Y C 1.197 177.160 175.900 0.104 0.000 1.178 37 Y CA 1.737 59.911 58.100 0.124 0.000 2.613 37 Y CB -1.315 37.191 38.460 0.077 0.000 1.194 37 Y HN 0.292 nan 8.280 nan 0.000 0.622 38 E N 1.238 121.680 120.200 0.404 0.000 2.336 38 E HA 0.194 4.544 4.350 0.000 0.000 0.214 38 E C 0.699 177.406 176.600 0.178 0.000 1.144 38 E CA 0.244 56.785 56.400 0.235 0.000 1.294 38 E CB 0.369 30.169 29.700 0.165 0.000 1.263 38 E HN 0.320 nan 8.360 nan 0.000 0.439 39 K N -0.076 120.466 120.400 0.236 0.000 2.141 39 K HA 0.108 4.428 4.320 0.000 0.000 0.202 39 K C -1.009 175.734 176.600 0.239 0.000 1.045 39 K CA 0.323 56.759 56.287 0.248 0.000 0.971 39 K CB -0.157 32.554 32.500 0.352 0.000 0.795 39 K HN 0.102 nan 8.250 nan 0.000 0.459 40 P HA -0.198 nan 4.420 nan 0.000 0.219 40 P C 0.887 178.222 177.300 0.058 0.000 1.146 40 P CA 1.532 64.675 63.100 0.071 0.000 0.808 40 P CB -0.316 31.360 31.700 -0.039 0.000 0.779 41 T N -3.019 111.581 114.554 0.076 0.000 2.869 41 T HA -0.180 4.170 4.350 0.000 0.000 0.270 41 T C 1.810 176.543 174.700 0.055 0.000 1.082 41 T CA 2.166 64.302 62.100 0.060 0.000 1.123 41 T CB -1.418 67.492 68.868 0.071 0.000 0.856 41 T HN 0.318 nan 8.240 nan 0.000 0.499 42 T N -0.843 113.754 114.554 0.071 0.000 3.044 42 T HA 0.178 4.528 4.350 0.000 0.000 0.237 42 T C 1.816 176.552 174.700 0.060 0.000 1.001 42 T CA 0.381 62.517 62.100 0.060 0.000 1.160 42 T CB -0.204 68.702 68.868 0.063 0.000 0.889 42 T HN 0.379 nan 8.240 nan 0.000 0.442 43 E N 0.974 121.226 120.200 0.086 0.000 2.013 43 E HA -0.133 4.217 4.350 0.000 0.000 0.202 43 E C 2.377 178.995 176.600 0.029 0.000 1.018 43 E CA 1.287 57.732 56.400 0.075 0.000 0.834 43 E CB -0.097 29.673 29.700 0.117 0.000 0.770 43 E HN 0.285 nan 8.360 nan 0.000 0.459 44 R N 0.648 121.151 120.500 0.006 0.000 2.316 44 R HA -0.045 4.295 4.340 0.000 0.000 0.202 44 R C 1.820 178.120 176.300 0.001 0.000 1.029 44 R CA 0.623 56.715 56.100 -0.012 0.000 1.018 44 R CB -0.059 30.220 30.300 -0.036 0.000 0.888 44 R HN -0.027 nan 8.270 nan 0.000 0.471 45 K N 0.474 120.882 120.400 0.014 0.000 2.005 45 K HA -0.022 4.298 4.320 0.000 0.000 0.206 45 K C 1.849 178.457 176.600 0.013 0.000 1.044 45 K CA 1.252 57.548 56.287 0.015 0.000 0.942 45 K CB 0.035 32.548 32.500 0.022 0.000 0.727 45 K HN -0.080 nan 8.250 nan 0.000 0.439 46 R N -0.173 120.338 120.500 0.018 0.000 2.280 46 R HA 0.137 4.477 4.340 0.000 0.000 0.207 46 R C 0.929 177.236 176.300 0.012 0.000 1.043 46 R CA 0.827 56.937 56.100 0.016 0.000 1.006 46 R CB -0.152 30.160 30.300 0.021 0.000 0.885 46 R HN 0.241 nan 8.270 nan 0.000 0.467 47 A N -0.110 122.716 122.820 0.009 0.000 2.236 47 A HA -0.013 4.307 4.320 0.000 0.000 0.214 47 A C 1.410 178.995 177.584 0.001 0.000 1.287 47 A CA 0.784 52.823 52.037 0.004 0.000 0.909 47 A CB -0.113 18.885 19.000 -0.003 0.000 0.839 47 A HN 0.241 nan 8.150 nan 0.000 0.486 48 K N -2.422 117.980 120.400 0.003 0.000 2.711 48 K HA 0.380 4.700 4.320 0.000 0.000 0.197 48 K C 1.713 178.315 176.600 0.004 0.000 1.535 48 K CA 0.791 57.079 56.287 0.002 0.000 1.170 48 K CB -0.237 32.263 32.500 0.001 0.000 1.596 48 K HN 0.146 nan 8.250 nan 0.000 0.584 49 A N 0.362 123.185 122.820 0.006 0.000 1.972 49 A HA -0.068 4.252 4.320 0.000 0.000 0.219 49 A C 1.646 179.233 177.584 0.006 0.000 1.169 49 A CA 2.088 54.129 52.037 0.006 0.000 0.635 49 A CB -0.484 18.520 19.000 0.008 0.000 0.810 49 A HN 0.223 nan 8.150 nan 0.000 0.446 50 S N -0.800 114.904 115.700 0.007 0.000 2.593 50 S HA 0.391 4.861 4.470 0.000 0.000 0.217 50 S C 0.927 175.530 174.600 0.004 0.000 0.966 50 S CA 0.425 58.629 58.200 0.006 0.000 0.914 50 S CB 0.185 63.390 63.200 0.008 0.000 0.776 50 S HN 0.712 nan 8.310 nan 0.000 0.523 51 A N 0.734 123.556 122.820 0.003 0.000 3.154 51 A HA 0.702 5.022 4.320 0.000 0.000 0.310 51 A C 0.344 177.929 177.584 0.001 0.000 1.093 51 A CA -0.346 51.692 52.037 0.002 0.000 1.006 51 A CB 0.085 19.086 19.000 0.000 0.000 1.084 51 A HN 0.221 nan 8.150 nan 0.000 0.549 52 V N -0.961 118.954 119.914 0.002 0.000 5.433 52 V HA 0.452 4.572 4.120 0.000 0.000 0.113 52 V C -0.468 175.627 176.094 0.002 0.000 0.910 52 V CA 0.295 62.596 62.300 0.002 0.000 1.337 52 V CB 0.722 32.547 31.823 0.002 0.000 2.216 52 V HN 0.310 nan 8.190 nan 0.000 0.473 53 K N 0.000 120.401 120.400 0.002 0.000 2.780 53 K HA 0.000 4.320 4.320 0.000 0.000 0.191 53 K CA 0.000 56.288 56.287 0.002 0.000 0.838 53 K CB 0.000 32.501 32.500 0.002 0.000 1.064 53 K HN 0.000 nan 8.250 nan 0.000 0.543