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 1yk5_1_A DATA FIRST_RESID 1 DATA SEQUENCE MAKWRCKICG YIYDEDEGDP DNGISPGTKF EDLPDDWVCP LCGAPKSEFE DATA SEQUENCE RIE 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 0.000 176.325 176.300 0.041 0.000 1.140 1 M CA 0.000 55.324 55.300 0.040 0.000 0.988 1 M CB 0.000 32.633 32.600 0.055 0.000 1.302 2 A N 0.897 123.776 122.820 0.099 0.000 2.287 2 A HA 0.731 5.259 4.320 0.346 0.000 0.273 2 A C -0.865 176.770 177.584 0.085 0.000 1.091 2 A CA -0.208 51.868 52.037 0.065 0.000 0.817 2 A CB 0.518 19.600 19.000 0.136 0.000 1.069 2 A HN 0.608 nan 8.150 nan 0.000 0.492 3 K N -0.201 120.164 120.400 -0.058 0.000 2.324 3 K HA 0.430 4.958 4.320 0.346 0.000 0.253 3 K C -1.993 174.527 176.600 -0.134 0.000 0.932 3 K CA -0.017 56.270 56.287 0.001 0.000 0.799 3 K CB 1.850 34.318 32.500 -0.053 0.000 1.154 3 K HN 0.684 nan 8.250 nan 0.000 0.425 4 W N 1.950 123.272 121.300 0.036 0.000 2.656 4 W HA 0.433 5.171 4.660 0.130 0.000 0.327 4 W C -0.205 176.447 176.519 0.221 0.000 1.041 4 W CA -0.629 56.723 57.345 0.012 0.000 1.229 4 W CB 1.578 30.855 29.460 -0.305 0.000 1.397 4 W HN 0.317 nan 8.180 nan 0.000 0.479 5 R N 2.848 123.523 120.500 0.291 0.000 2.437 5 R HA 0.555 5.103 4.340 0.346 0.000 0.310 5 R C -0.625 175.565 176.300 -0.183 0.000 0.955 5 R CA -0.624 55.536 56.100 0.100 0.000 0.851 5 R CB 1.217 31.515 30.300 -0.003 0.000 1.161 5 R HN 0.701 nan 8.270 nan 0.000 0.446 6 C N 5.259 124.226 119.300 -0.556 0.000 2.651 6 C HA 0.139 4.806 4.460 0.346 0.000 0.410 6 C C 1.314 176.107 174.990 -0.327 0.000 1.372 6 C CA -0.096 58.377 59.018 -0.909 0.000 1.707 6 C CB -0.293 27.017 27.740 -0.717 0.000 2.501 6 C HN 0.949 nan 8.230 nan 0.000 0.598 7 K N 3.986 124.246 120.400 -0.234 0.000 2.288 7 K HA -0.042 4.485 4.320 0.346 0.000 0.201 7 K C 1.705 178.261 176.600 -0.073 0.000 1.048 7 K CA 1.121 57.348 56.287 -0.100 0.000 0.956 7 K CB 0.081 32.553 32.500 -0.047 0.000 0.746 7 K HN 0.713 nan 8.250 nan 0.000 0.461 8 I N 0.551 121.069 120.570 -0.086 0.000 2.233 8 I HA -0.208 4.170 4.170 0.346 0.000 0.243 8 I C 2.430 178.527 176.117 -0.034 0.000 1.093 8 I CA 1.290 62.562 61.300 -0.047 0.000 1.380 8 I CB -0.823 37.154 38.000 -0.037 0.000 1.067 8 I HN 0.314 nan 8.210 nan 0.000 0.413 9 C N -1.326 117.952 119.300 -0.037 0.000 3.724 9 C HA 0.651 5.319 4.460 0.346 0.000 0.327 9 C C 1.683 176.689 174.990 0.026 0.000 1.490 9 C CA 0.182 59.201 59.018 0.002 0.000 1.825 9 C CB 0.202 27.952 27.740 0.017 0.000 2.613 9 C HN 0.661 nan 8.230 nan 0.000 0.692 10 G N 0.521 109.323 108.800 0.003 0.000 2.179 10 G HA2 -0.315 3.853 3.960 0.346 0.000 0.260 10 G HA3 -0.315 3.853 3.960 0.346 0.000 0.260 10 G C -0.093 174.846 174.900 0.065 0.000 0.977 10 G CA 0.418 45.526 45.100 0.014 0.000 0.641 10 G HN 1.170 nan 8.290 nan 0.000 0.533 11 Y N 1.172 121.480 120.300 0.013 0.000 2.712 11 Y HA 0.458 5.212 4.550 0.340 0.000 0.333 11 Y C 0.615 176.632 175.900 0.196 0.000 1.225 11 Y CA 0.067 58.236 58.100 0.115 0.000 1.499 11 Y CB 0.267 38.829 38.460 0.170 0.000 1.288 11 Y HN 0.222 nan 8.280 nan 0.000 0.575 12 I N 7.910 128.142 120.570 -0.563 0.000 2.378 12 I HA 0.115 4.493 4.170 0.346 0.000 0.291 12 I C -1.195 174.659 176.117 -0.439 0.000 0.992 12 I CA -0.906 60.229 61.300 -0.274 0.000 1.154 12 I CB 0.944 38.850 38.000 -0.156 0.000 1.315 12 I HN 0.600 nan 8.210 nan 0.000 0.448 13 Y N 6.396 126.746 120.300 0.083 0.000 2.383 13 Y HA 0.246 5.004 4.550 0.347 0.000 0.344 13 Y C -0.262 175.740 175.900 0.169 0.000 0.986 13 Y CA -0.427 57.818 58.100 0.241 0.000 1.175 13 Y CB 0.539 39.267 38.460 0.447 0.000 1.152 13 Y HN 0.451 nan 8.280 nan 0.000 0.511 14 D N 5.443 125.526 120.400 -0.528 0.000 2.373 14 D HA 0.120 4.968 4.640 0.346 0.000 0.227 14 D C 0.506 176.468 176.300 -0.563 0.000 1.091 14 D CA -0.117 53.672 54.000 -0.353 0.000 0.840 14 D CB 1.061 41.733 40.800 -0.214 0.000 1.060 14 D HN 0.823 nan 8.370 nan 0.000 0.502 15 E N 1.909 121.933 120.200 -0.293 0.000 2.171 15 E HA -0.182 4.376 4.350 0.346 0.000 0.197 15 E C 0.731 177.270 176.600 -0.101 0.000 0.997 15 E CA 0.956 57.285 56.400 -0.118 0.000 0.810 15 E CB 0.335 30.123 29.700 0.146 0.000 0.738 15 E HN 0.528 nan 8.360 nan 0.000 0.467 16 D N 0.416 120.760 120.400 -0.093 0.000 2.219 16 D HA -0.112 4.736 4.640 0.346 0.000 0.205 16 D C 1.563 177.820 176.300 -0.071 0.000 0.970 16 D CA 0.830 54.794 54.000 -0.060 0.000 0.851 16 D CB 0.100 40.875 40.800 -0.042 0.000 0.943 16 D HN 0.210 nan 8.370 nan 0.000 0.488 17 E N 0.215 120.341 120.200 -0.124 0.000 2.364 17 E HA 0.146 4.704 4.350 0.346 0.000 0.196 17 E C 1.518 178.076 176.600 -0.071 0.000 0.990 17 E CA 0.342 56.689 56.400 -0.088 0.000 0.886 17 E CB 0.612 30.259 29.700 -0.089 0.000 0.866 17 E HN 0.169 nan 8.360 nan 0.000 0.493 18 G N 2.359 111.068 108.800 -0.153 0.000 2.581 18 G HA2 -0.323 3.845 3.960 0.346 0.000 0.291 18 G HA3 -0.323 3.845 3.960 0.346 0.000 0.291 18 G C -0.209 174.782 174.900 0.151 0.000 1.277 18 G CA 0.543 45.641 45.100 -0.003 0.000 0.959 18 G HN 0.316 nan 8.290 nan 0.000 0.554 19 D N 0.026 120.596 120.400 0.284 0.000 2.735 19 D HA 0.503 5.351 4.640 0.346 0.000 0.291 19 D C -1.310 175.121 176.300 0.219 0.000 1.205 19 D CA -1.149 53.058 54.000 0.345 0.000 0.777 19 D CB 0.827 41.959 40.800 0.553 0.000 1.234 19 D HN 0.048 nan 8.370 nan 0.000 0.520 20 P HA -0.078 nan 4.420 nan 0.000 0.218 20 P C 0.825 178.184 177.300 0.097 0.000 1.148 20 P CA 0.843 64.005 63.100 0.104 0.000 0.822 20 P CB 0.400 32.148 31.700 0.079 0.000 0.784 21 D N -1.208 119.257 120.400 0.108 0.000 2.221 21 D HA -0.105 4.743 4.640 0.346 0.000 0.204 21 D C 1.008 177.358 176.300 0.083 0.000 0.982 21 D CA 1.017 55.068 54.000 0.086 0.000 0.857 21 D CB -0.632 40.218 40.800 0.083 0.000 0.934 21 D HN 0.218 nan 8.370 nan 0.000 0.475 22 N N -0.501 118.270 118.700 0.119 0.000 2.273 22 N HA 0.184 5.132 4.740 0.346 0.000 0.231 22 N C 0.760 176.335 175.510 0.109 0.000 1.134 22 N CA 0.397 53.516 53.050 0.115 0.000 0.856 22 N CB 1.360 39.947 38.487 0.166 0.000 1.068 22 N HN 0.123 nan 8.380 nan 0.000 0.510 23 G N 1.077 109.930 108.800 0.088 0.000 2.147 23 G HA2 -0.215 3.953 3.960 0.346 0.000 0.244 23 G HA3 -0.215 3.953 3.960 0.346 0.000 0.244 23 G C -0.215 174.721 174.900 0.060 0.000 1.005 23 G CA -0.287 44.850 45.100 0.063 0.000 0.713 23 G HN 0.238 nan 8.290 nan 0.000 0.515 24 I N 1.613 122.236 120.570 0.087 0.000 2.354 24 I HA 0.395 4.772 4.170 0.346 0.000 0.286 24 I C 0.696 176.860 176.117 0.079 0.000 1.007 24 I CA -0.627 60.715 61.300 0.070 0.000 1.167 24 I CB 1.017 39.068 38.000 0.086 0.000 1.320 24 I HN 0.039 nan 8.210 nan 0.000 0.458 25 S N 7.912 123.640 115.700 0.048 0.000 2.617 25 S HA 0.386 5.064 4.470 0.346 0.000 0.269 25 S C -2.223 172.401 174.600 0.040 0.000 1.292 25 S CA -0.883 57.341 58.200 0.041 0.000 1.010 25 S CB 0.766 63.980 63.200 0.024 0.000 0.944 25 S HN 0.376 nan 8.310 nan 0.000 0.536 26 P HA 0.078 nan 4.420 nan 0.000 0.263 26 P C 0.743 178.051 177.300 0.013 0.000 1.168 26 P CA 1.244 64.350 63.100 0.011 0.000 0.759 26 P CB 0.090 31.794 31.700 0.006 0.000 0.782 27 G N 1.165 109.971 108.800 0.009 0.000 2.157 27 G HA2 -0.201 3.967 3.960 0.346 0.000 0.239 27 G HA3 -0.201 3.967 3.960 0.346 0.000 0.239 27 G C 0.151 175.072 174.900 0.034 0.000 0.982 27 G CA -0.031 45.080 45.100 0.018 0.000 0.650 27 G HN 0.601 nan 8.290 nan 0.000 0.527 28 T N 2.032 116.619 114.554 0.054 0.000 2.749 28 T HA 0.449 5.007 4.350 0.346 0.000 0.295 28 T C 0.629 175.388 174.700 0.098 0.000 0.936 28 T CA -0.096 62.032 62.100 0.047 0.000 1.060 28 T CB 1.271 70.154 68.868 0.024 0.000 0.904 28 T HN 0.350 nan 8.240 nan 0.000 0.500 29 K N 2.030 122.454 120.400 0.040 0.000 2.355 29 K HA 0.128 4.656 4.320 0.346 0.000 0.270 29 K C 0.841 177.393 176.600 -0.080 0.000 1.003 29 K CA -0.405 55.920 56.287 0.064 0.000 0.957 29 K CB 0.414 32.938 32.500 0.039 0.000 0.939 29 K HN 0.489 nan 8.250 nan 0.000 0.482 30 F N 2.622 122.409 119.950 -0.272 0.000 2.120 30 F HA -0.239 4.430 4.527 0.236 0.000 0.300 30 F C 1.606 177.001 175.800 -0.675 0.000 1.095 30 F CA 1.896 59.437 58.000 -0.765 0.000 1.249 30 F CB 0.085 38.218 39.000 -1.445 0.000 0.995 30 F HN 0.653 nan 8.300 nan 0.000 0.480 31 E N 0.007 119.956 120.200 -0.418 0.000 2.153 31 E HA -0.192 4.366 4.350 0.346 0.000 0.194 31 E C 1.591 177.975 176.600 -0.360 0.000 0.988 31 E CA 1.529 57.714 56.400 -0.358 0.000 0.811 31 E CB -0.326 29.293 29.700 -0.135 0.000 0.746 31 E HN 0.427 nan 8.360 nan 0.000 0.466 32 D N -0.313 119.895 120.400 -0.320 0.000 2.340 32 D HA 0.034 4.882 4.640 0.346 0.000 0.220 32 D C 0.147 176.232 176.300 -0.357 0.000 1.039 32 D CA 0.100 53.940 54.000 -0.266 0.000 0.866 32 D CB 0.063 40.763 40.800 -0.166 0.000 0.913 32 D HN 0.170 nan 8.370 nan 0.000 0.523 33 L N 1.933 122.802 121.223 -0.590 0.000 2.485 33 L HA 0.115 4.663 4.340 0.346 0.000 0.275 33 L C -1.856 174.746 176.870 -0.445 0.000 1.207 33 L CA -1.487 52.943 54.840 -0.684 0.000 0.855 33 L CB -0.249 41.041 42.059 -1.282 0.000 1.114 33 L HN -0.250 nan 8.230 nan 0.000 0.485 34 P HA -0.069 nan 4.420 nan 0.000 0.264 34 P C -0.108 177.114 177.300 -0.131 0.000 1.179 34 P CA 0.055 63.073 63.100 -0.138 0.000 0.763 34 P CB 0.446 32.124 31.700 -0.037 0.000 0.806 35 D N 1.217 121.550 120.400 -0.112 0.000 2.221 35 D HA -0.159 4.689 4.640 0.346 0.000 0.204 35 D C 0.940 177.209 176.300 -0.051 0.000 0.982 35 D CA 1.499 55.438 54.000 -0.101 0.000 0.857 35 D CB -0.278 40.477 40.800 -0.075 0.000 0.934 35 D HN 0.547 nan 8.370 nan 0.000 0.475 36 D N -1.409 118.979 120.400 -0.020 0.000 2.424 36 D HA -0.055 4.792 4.640 0.346 0.000 0.220 36 D C 0.171 176.484 176.300 0.022 0.000 1.150 36 D CA -0.703 53.294 54.000 -0.005 0.000 0.831 36 D CB -1.011 39.779 40.800 -0.017 0.000 0.981 36 D HN 0.155 nan 8.370 nan 0.000 0.500 37 W N 2.236 123.430 121.300 -0.177 0.000 2.193 37 W HA 0.319 5.186 4.660 0.346 0.000 0.338 37 W C -0.124 176.301 176.519 -0.157 0.000 1.310 37 W CA -0.131 57.099 57.345 -0.192 0.000 1.243 37 W CB 0.780 30.061 29.460 -0.297 0.000 1.165 37 W HN -0.061 nan 8.180 nan 0.000 0.566 38 V N 4.333 123.762 119.914 -0.808 0.000 3.074 38 V HA 0.446 4.774 4.120 0.346 0.000 0.314 38 V C -0.288 175.063 176.094 -1.238 0.000 1.117 38 V CA -1.901 59.982 62.300 -0.696 0.000 1.014 38 V CB 0.679 32.292 31.823 -0.349 0.000 1.057 38 V HN 0.793 nan 8.190 nan 0.000 0.438 39 C N 4.674 123.638 119.300 -0.561 0.000 2.592 39 C HA 0.329 4.997 4.460 0.346 0.000 0.408 39 C C -0.403 174.279 174.990 -0.514 0.000 1.436 39 C CA -0.157 58.641 59.018 -0.367 0.000 1.595 39 C CB 0.089 27.871 27.740 0.069 0.000 2.487 39 C HN 0.894 nan 8.230 nan 0.000 0.610 40 P HA -0.078 nan 4.420 nan 0.000 0.225 40 P C 1.277 178.399 177.300 -0.297 0.000 1.148 40 P CA 1.097 63.930 63.100 -0.445 0.000 0.779 40 P CB 0.067 31.533 31.700 -0.390 0.000 0.780 41 L N -0.493 120.555 121.223 -0.292 0.000 2.200 41 L HA 0.030 4.578 4.340 0.346 0.000 0.200 41 L C 2.132 178.948 176.870 -0.091 0.000 1.072 41 L CA 1.289 56.052 54.840 -0.129 0.000 0.787 41 L CB -0.214 41.821 42.059 -0.040 0.000 0.957 41 L HN 0.048 nan 8.230 nan 0.000 0.459 42 C N -2.347 116.898 119.300 -0.092 0.000 3.392 42 C HA 0.594 5.261 4.460 0.346 0.000 0.301 42 C C 1.665 176.613 174.990 -0.071 0.000 1.354 42 C CA -0.043 58.938 59.018 -0.061 0.000 1.732 42 C CB -0.283 27.437 27.740 -0.034 0.000 2.269 42 C HN 0.707 nan 8.230 nan 0.000 0.673 43 G N 1.338 110.070 108.800 -0.112 0.000 2.148 43 G HA2 0.086 4.254 3.960 0.346 0.000 0.254 43 G HA3 0.086 4.254 3.960 0.346 0.000 0.254 43 G C 0.294 175.152 174.900 -0.070 0.000 0.981 43 G CA 0.450 45.479 45.100 -0.118 0.000 0.670 43 G HN 1.593 nan 8.290 nan 0.000 0.528 44 A N 0.847 123.657 122.820 -0.017 0.000 2.407 44 A HA 0.712 5.240 4.320 0.346 0.000 0.248 44 A C -0.810 176.849 177.584 0.125 0.000 1.082 44 A CA -0.457 51.612 52.037 0.054 0.000 0.785 44 A CB 0.608 19.648 19.000 0.067 0.000 1.020 44 A HN 0.292 nan 8.150 nan 0.000 0.489 45 P HA 0.190 nan 4.420 nan 0.000 0.275 45 P C 0.032 177.535 177.300 0.338 0.000 1.266 45 P CA -0.323 62.872 63.100 0.158 0.000 0.793 45 P CB 0.676 32.436 31.700 0.100 0.000 1.074 46 K N 0.062 120.624 120.400 0.271 0.000 2.209 46 K HA -0.094 4.433 4.320 0.346 0.000 0.204 46 K C 2.036 178.920 176.600 0.473 0.000 1.048 46 K CA 1.879 58.380 56.287 0.358 0.000 0.940 46 K CB -0.486 32.004 32.500 -0.017 0.000 0.729 46 K HN 0.503 nan 8.250 nan 0.000 0.451 47 S N 0.964 116.847 115.700 0.305 0.000 2.474 47 S HA -0.081 4.597 4.470 0.346 0.000 0.235 47 S C 1.341 176.113 174.600 0.285 0.000 0.997 47 S CA 0.802 59.158 58.200 0.261 0.000 0.949 47 S CB 0.007 63.303 63.200 0.161 0.000 0.766 47 S HN 0.172 nan 8.310 nan 0.000 0.517 48 E N 0.362 120.766 120.200 0.341 0.000 2.465 48 E HA 0.309 4.867 4.350 0.346 0.000 0.191 48 E C -0.868 175.852 176.600 0.201 0.000 1.053 48 E CA -0.104 56.432 56.400 0.226 0.000 0.869 48 E CB -0.035 29.745 29.700 0.134 0.000 0.977 48 E HN 0.532 nan 8.360 nan 0.000 0.483 49 F N 1.593 121.691 119.950 0.247 0.000 2.425 49 F HA 0.234 4.961 4.527 0.333 0.000 0.331 49 F C 0.824 176.770 175.800 0.244 0.000 1.085 49 F CA -0.965 57.186 58.000 0.251 0.000 1.028 49 F CB 1.127 40.278 39.000 0.251 0.000 1.177 49 F HN -0.162 nan 8.300 nan 0.000 0.487 50 E N 1.307 121.682 120.200 0.293 0.000 2.317 50 E HA 0.475 5.032 4.350 0.346 0.000 0.270 50 E C -1.078 175.429 176.600 -0.154 0.000 0.885 50 E CA -1.322 55.153 56.400 0.126 0.000 0.760 50 E CB 1.962 31.679 29.700 0.029 0.000 1.227 50 E HN 0.536 nan 8.360 nan 0.000 0.434 51 R N 2.134 122.250 120.500 -0.641 0.000 2.401 51 R HA 0.174 4.722 4.340 0.346 0.000 0.299 51 R C 0.683 176.683 176.300 -0.499 0.000 1.064 51 R CA 0.083 55.549 56.100 -1.056 0.000 1.000 51 R CB 0.307 29.829 30.300 -1.297 0.000 0.973 51 R HN 0.820 nan 8.270 nan 0.000 0.438 52 I N -0.895 119.442 120.570 -0.387 0.000 4.082 52 I HA 0.426 4.804 4.170 0.346 0.000 0.337 52 I C 0.016 176.016 176.117 -0.195 0.000 1.352 52 I CA -0.140 61.027 61.300 -0.222 0.000 1.097 52 I CB 0.363 38.279 38.000 -0.139 0.000 1.048 52 I HN 0.540 nan 8.210 nan 0.000 0.393 53 E N 0.000 120.052 120.200 -0.247 0.000 0.000 53 E HA 0.000 4.558 4.350 0.346 0.000 0.000 53 E CA 0.000 56.298 56.400 -0.170 0.000 0.000 53 E CB 0.000 29.629 29.700 -0.119 0.000 0.000 53 E HN 0.000 nan 8.360 nan 0.000 0.000