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 3oux_1_B DATA FIRST_RESID 11 DATA SEQUENCE GDPELCATDE MIPFKDEGDP QKEKIFAEIS HXXXEGDLAD IKSSLVNESE 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 11 G HA2 0.000 nan 3.960 nan 0.000 0.244 11 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 11 G C 0.000 174.900 174.900 0.000 0.000 0.946 11 G CA 0.000 45.100 45.100 0.000 0.000 0.502 12 D N 0.884 121.284 120.400 0.001 0.000 2.313 12 D HA 0.486 5.126 4.640 0.001 0.000 0.239 12 D C -1.102 175.199 176.300 0.000 0.000 1.142 12 D CA -1.969 52.032 54.000 0.001 0.000 0.847 12 D CB 2.077 42.877 40.800 0.001 0.000 1.082 12 D HN 0.004 nan 8.370 nan 0.000 0.480 13 P HA -0.003 nan 4.420 nan 0.000 0.222 13 P C 0.088 177.388 177.300 0.000 0.000 1.153 13 P CA 0.610 63.710 63.100 0.000 0.000 0.798 13 P CB 0.388 32.088 31.700 -0.000 0.000 0.796 14 E N -0.117 120.083 120.200 0.000 0.000 2.354 14 E HA 0.141 4.491 4.350 0.001 0.000 0.260 14 E C 1.052 177.652 176.600 0.000 0.000 1.405 14 E CA -0.136 56.264 56.400 -0.000 0.000 1.728 14 E CB -0.587 29.113 29.700 -0.000 0.000 1.471 14 E HN 0.375 nan 8.360 nan 0.000 0.441 15 L N -0.816 120.407 121.223 0.000 0.000 2.549 15 L HA -0.136 4.204 4.340 0.001 0.000 0.230 15 L C 1.542 178.413 176.870 0.001 0.000 1.162 15 L CA 0.450 55.290 54.840 0.001 0.000 0.834 15 L CB -0.094 41.965 42.059 0.001 0.000 0.947 15 L HN 0.303 nan 8.230 nan 0.000 0.452 16 C N -0.708 118.592 119.300 0.000 0.000 3.065 16 C HA 0.368 4.828 4.460 0.001 0.000 0.285 16 C C 1.646 176.636 174.990 -0.000 0.000 1.257 16 C CA -0.887 58.131 59.018 0.000 0.000 1.691 16 C CB -0.495 27.245 27.740 -0.000 0.000 2.089 16 C HN 0.447 nan 8.230 nan 0.000 0.630 17 A N 2.090 124.910 122.820 -0.000 0.000 2.567 17 A HA 0.389 4.710 4.320 0.001 0.000 0.240 17 A C 0.714 178.298 177.584 -0.000 0.000 1.053 17 A CA 0.758 52.795 52.037 -0.001 0.000 0.755 17 A CB -0.004 18.996 19.000 -0.001 0.000 0.978 17 A HN 0.630 nan 8.150 nan 0.000 0.507 18 T N 1.388 115.941 114.554 -0.001 0.000 2.909 18 T HA 0.427 4.778 4.350 0.001 0.000 0.289 18 T C -0.315 174.385 174.700 -0.001 0.000 1.005 18 T CA -0.826 61.273 62.100 -0.001 0.000 1.084 18 T CB 0.818 69.685 68.868 -0.002 0.000 0.975 18 T HN 0.573 nan 8.240 nan 0.000 0.509 19 D N 1.418 121.819 120.400 0.001 0.000 2.341 19 D HA 0.166 4.807 4.640 0.001 0.000 0.245 19 D C 0.005 176.304 176.300 -0.001 0.000 1.106 19 D CA -0.151 53.850 54.000 0.002 0.000 0.905 19 D CB 1.085 41.889 40.800 0.006 0.000 1.202 19 D HN 0.718 nan 8.370 nan 0.000 0.426 20 E N 2.161 122.358 120.200 -0.005 0.000 2.092 20 E HA 0.128 4.479 4.350 0.001 0.000 0.271 20 E C -0.170 176.419 176.600 -0.018 0.000 0.919 20 E CA -0.824 55.567 56.400 -0.014 0.000 0.760 20 E CB 0.601 30.289 29.700 -0.019 0.000 1.106 20 E HN 0.206 nan 8.360 nan 0.000 0.408 21 M N 3.718 123.306 119.600 -0.020 0.000 2.252 21 M HA 0.143 4.623 4.480 0.001 0.000 0.333 21 M C 0.107 176.359 176.300 -0.081 0.000 1.111 21 M CA 0.366 55.651 55.300 -0.026 0.000 1.140 21 M CB 0.003 32.592 32.600 -0.017 0.000 1.538 21 M HN 0.520 nan 8.290 nan 0.000 0.448 22 I N 5.278 125.768 120.570 -0.133 0.000 2.321 22 I HA 0.220 4.390 4.170 0.001 0.000 0.291 22 I C -1.776 174.079 176.117 -0.437 0.000 0.998 22 I CA -1.741 59.349 61.300 -0.349 0.000 1.227 22 I CB 1.404 39.072 38.000 -0.554 0.000 1.368 22 I HN 0.408 nan 8.210 nan 0.000 0.466 23 P HA 0.267 nan 4.420 nan 0.000 0.241 23 P C -0.663 176.509 177.300 -0.214 0.000 1.780 23 P CA -0.237 62.743 63.100 -0.200 0.000 1.111 23 P CB -0.320 31.310 31.700 -0.117 0.000 1.852 24 F N 2.243 122.195 119.950 0.003 0.000 2.506 24 F HA 0.285 4.812 4.527 0.000 0.000 0.351 24 F C 1.592 177.394 175.800 0.004 0.000 1.136 24 F CA 0.631 58.633 58.000 0.004 0.000 1.298 24 F CB 0.814 39.816 39.000 0.005 0.000 1.145 24 F HN 0.141 nan 8.300 nan 0.000 0.593 25 K N -0.067 120.456 120.400 0.205 0.000 1.874 25 K HA 0.244 4.564 4.320 0.001 0.000 0.255 25 K C -1.572 175.089 176.600 0.101 0.000 0.748 25 K CA -0.937 55.418 56.287 0.114 0.000 0.571 25 K CB 0.635 33.173 32.500 0.063 0.000 1.921 25 K HN 0.220 nan 8.250 nan 0.000 0.615 26 D N 2.836 123.275 120.400 0.064 0.000 2.557 26 D HA 0.148 4.789 4.640 0.001 0.000 0.236 26 D C -0.959 175.369 176.300 0.047 0.000 1.154 26 D CA 0.044 54.074 54.000 0.051 0.000 0.985 26 D CB 0.249 41.069 40.800 0.034 0.000 1.010 26 D HN 0.291 nan 8.370 nan 0.000 0.516 27 E N -0.456 119.780 120.200 0.060 0.000 2.378 27 E HA 0.719 5.069 4.350 0.001 0.000 0.265 27 E C 0.610 177.241 176.600 0.051 0.000 0.932 27 E CA -1.546 54.884 56.400 0.050 0.000 0.795 27 E CB 1.592 31.320 29.700 0.047 0.000 1.296 27 E HN 0.172 nan 8.360 nan 0.000 0.438 28 G N 1.246 110.070 108.800 0.040 0.000 2.593 28 G HA2 -0.264 3.697 3.960 0.001 0.000 0.237 28 G HA3 -0.264 3.697 3.960 0.001 0.000 0.237 28 G C -0.785 174.135 174.900 0.034 0.000 1.312 28 G CA 0.092 45.215 45.100 0.039 0.000 0.896 28 G HN 0.840 nan 8.290 nan 0.000 0.574 29 D N 0.999 121.420 120.400 0.035 0.000 2.348 29 D HA 0.502 5.143 4.640 0.001 0.000 0.253 29 D C -0.667 175.651 176.300 0.031 0.000 1.161 29 D CA -1.527 52.492 54.000 0.031 0.000 0.876 29 D CB 1.116 41.937 40.800 0.034 0.000 1.160 29 D HN 0.098 nan 8.370 nan 0.000 0.459 30 P HA -0.066 nan 4.420 nan 0.000 0.234 30 P C 0.665 177.975 177.300 0.018 0.000 1.167 30 P CA 0.609 63.721 63.100 0.020 0.000 0.763 30 P CB 0.272 31.980 31.700 0.013 0.000 0.835 31 Q N -0.701 119.113 119.800 0.023 0.000 2.408 31 Q HA 0.092 4.432 4.340 0.001 0.000 0.205 31 Q C 1.262 177.293 176.000 0.052 0.000 0.919 31 Q CA 0.715 56.532 55.803 0.024 0.000 0.932 31 Q CB 0.140 28.889 28.738 0.018 0.000 1.058 31 Q HN 0.386 nan 8.270 nan 0.000 0.517 32 K N 0.374 120.807 120.400 0.055 0.000 2.404 32 K HA 0.090 4.410 4.320 0.001 0.000 0.194 32 K C 0.648 177.275 176.600 0.044 0.000 1.023 32 K CA 0.207 56.533 56.287 0.065 0.000 1.094 32 K CB 0.564 33.100 32.500 0.060 0.000 0.841 32 K HN 0.138 nan 8.250 nan 0.000 0.523 33 E N 0.864 121.083 120.200 0.032 0.000 2.624 33 E HA 0.095 4.446 4.350 0.001 0.000 0.210 33 E C -0.560 176.046 176.600 0.010 0.000 0.997 33 E CA 0.016 56.425 56.400 0.015 0.000 0.999 33 E CB 0.661 30.371 29.700 0.017 0.000 1.040 33 E HN 0.136 nan 8.360 nan 0.000 0.469 34 K N 0.549 120.960 120.400 0.019 0.000 2.258 34 K HA 0.457 4.777 4.320 0.001 0.000 0.236 34 K C -0.080 176.538 176.600 0.030 0.000 1.008 34 K CA -0.916 55.378 56.287 0.012 0.000 0.869 34 K CB 1.969 34.467 32.500 -0.002 0.000 1.171 34 K HN -0.087 nan 8.250 nan 0.000 0.447 35 I N 2.592 123.177 120.570 0.024 0.000 2.587 35 I HA -0.115 4.055 4.170 0.001 0.000 0.284 35 I C 1.205 177.365 176.117 0.072 0.000 1.134 35 I CA 0.227 61.558 61.300 0.052 0.000 1.410 35 I CB 0.217 38.236 38.000 0.032 0.000 1.392 35 I HN 0.641 nan 8.210 nan 0.000 0.545 36 F N 7.244 127.188 119.950 -0.010 0.000 2.115 36 F HA -0.212 4.315 4.527 0.000 0.000 0.300 36 F C 1.722 177.519 175.800 -0.006 0.000 1.092 36 F CA 1.275 59.271 58.000 -0.007 0.000 1.245 36 F CB -0.003 38.993 39.000 -0.007 0.000 0.995 36 F HN 0.512 nan 8.300 nan 0.000 0.481 37 A N 1.116 123.987 122.820 0.085 0.000 2.520 37 A HA 0.030 4.350 4.320 0.001 0.000 0.235 37 A C 0.232 177.757 177.584 -0.099 0.000 1.065 37 A CA -0.323 51.712 52.037 -0.003 0.000 0.764 37 A CB -0.216 18.825 19.000 0.068 0.000 1.002 37 A HN 0.526 nan 8.150 nan 0.000 0.502 38 E N 0.227 120.364 120.200 -0.106 0.000 2.360 38 E HA 0.346 4.697 4.350 0.001 0.000 0.269 38 E C -0.789 175.781 176.600 -0.050 0.000 1.022 38 E CA 0.414 56.758 56.400 -0.093 0.000 0.887 38 E CB 0.582 30.232 29.700 -0.083 0.000 0.990 38 E HN 0.500 nan 8.360 nan 0.000 0.426 39 I N 1.115 121.658 120.570 -0.046 0.000 2.498 39 I HA 0.407 4.578 4.170 0.001 0.000 0.290 39 I C 0.236 176.337 176.117 -0.026 0.000 1.032 39 I CA -0.205 61.078 61.300 -0.029 0.000 1.073 39 I CB 1.900 39.887 38.000 -0.023 0.000 1.251 39 I HN 0.565 nan 8.210 nan 0.000 0.426 40 S N 2.583 118.272 115.700 -0.020 0.000 2.552 40 S HA 0.490 4.961 4.470 0.001 0.000 0.183 40 S C 0.048 174.641 174.600 -0.013 0.000 0.841 40 S CA -0.242 57.948 58.200 -0.017 0.000 1.048 40 S CB -0.447 62.742 63.200 -0.019 0.000 1.714 40 S HN 0.884 nan 8.310 nan 0.000 0.488 46 G N -0.034 108.763 108.800 -0.004 0.000 2.195 46 G HA2 -0.265 3.695 3.960 0.001 0.000 0.246 46 G HA3 -0.265 3.695 3.960 0.001 0.000 0.246 46 G C 0.516 175.414 174.900 -0.004 0.000 0.984 46 G CA 0.945 46.043 45.100 -0.004 0.000 0.633 46 G HN 0.444 nan 8.290 nan 0.000 0.525 47 D N -0.236 120.161 120.400 -0.004 0.000 2.527 47 D HA 0.273 4.914 4.640 0.001 0.000 0.249 47 D C 2.525 178.824 176.300 -0.003 0.000 1.029 47 D CA 0.811 54.809 54.000 -0.004 0.000 0.951 47 D CB -0.090 40.708 40.800 -0.004 0.000 1.093 47 D HN 0.284 nan 8.370 nan 0.000 0.464 48 L N 0.433 121.654 121.223 -0.003 0.000 2.418 48 L HA 0.253 4.594 4.340 0.001 0.000 0.218 48 L C 2.291 179.159 176.870 -0.002 0.000 1.125 48 L CA 0.587 55.425 54.840 -0.002 0.000 0.835 48 L CB -0.249 41.809 42.059 -0.002 0.000 0.953 48 L HN 0.001 nan 8.230 nan 0.000 0.454 49 A N 0.191 123.010 122.820 -0.002 0.000 1.892 49 A HA -0.290 4.030 4.320 0.001 0.000 0.218 49 A C 2.071 179.654 177.584 -0.002 0.000 1.188 49 A CA 2.266 54.301 52.037 -0.002 0.000 0.631 49 A CB -0.577 18.422 19.000 -0.002 0.000 0.822 49 A HN 0.377 nan 8.150 nan 0.000 0.447 50 D N -0.398 120.001 120.400 -0.002 0.000 2.117 50 D HA -0.141 4.500 4.640 0.001 0.000 0.197 50 D C 1.890 178.189 176.300 -0.002 0.000 0.987 50 D CA 1.683 55.681 54.000 -0.002 0.000 0.829 50 D CB -0.264 40.535 40.800 -0.002 0.000 0.961 50 D HN 0.663 nan 8.370 nan 0.000 0.460 51 I N -0.366 120.203 120.570 -0.002 0.000 2.617 51 I HA -0.121 4.049 4.170 0.001 0.000 0.256 51 I C 1.895 178.011 176.117 -0.001 0.000 1.167 51 I CA 0.803 62.102 61.300 -0.001 0.000 1.469 51 I CB 0.093 38.092 38.000 -0.002 0.000 1.098 51 I HN -0.194 nan 8.210 nan 0.000 0.436 52 K N 0.993 121.392 120.400 -0.001 0.000 2.057 52 K HA -0.108 4.213 4.320 0.001 0.000 0.207 52 K C 2.233 178.833 176.600 -0.001 0.000 1.049 52 K CA 1.807 58.094 56.287 -0.001 0.000 0.931 52 K CB -0.091 32.408 32.500 -0.001 0.000 0.714 52 K HN 0.347 nan 8.250 nan 0.000 0.440 53 S N 0.568 116.268 115.700 -0.001 0.000 2.365 53 S HA -0.215 4.255 4.470 0.001 0.000 0.225 53 S C 2.047 176.646 174.600 -0.001 0.000 1.039 53 S CA 1.729 59.928 58.200 -0.001 0.000 1.033 53 S CB -0.399 62.800 63.200 -0.001 0.000 0.887 53 S HN 0.350 nan 8.310 nan 0.000 0.447 54 S N 1.144 116.843 115.700 -0.001 0.000 2.353 54 S HA -0.033 4.437 4.470 0.001 0.000 0.222 54 S C 1.826 176.425 174.600 -0.001 0.000 1.035 54 S CA 1.087 59.286 58.200 -0.001 0.000 1.025 54 S CB -0.528 62.672 63.200 -0.001 0.000 0.902 54 S HN 0.444 nan 8.310 nan 0.000 0.440 55 L N 1.175 122.397 121.223 -0.001 0.000 2.079 55 L HA -0.093 4.247 4.340 0.001 0.000 0.210 55 L C 2.408 179.278 176.870 -0.001 0.000 1.081 55 L CA 1.050 55.890 54.840 -0.001 0.000 0.752 55 L CB -0.527 41.532 42.059 -0.001 0.000 0.896 55 L HN 0.265 nan 8.230 nan 0.000 0.433 56 V N -0.163 119.750 119.914 -0.001 0.000 2.490 56 V HA -0.243 3.878 4.120 0.001 0.000 0.250 56 V C 2.080 178.174 176.094 -0.001 0.000 1.061 56 V CA 1.693 63.992 62.300 -0.001 0.000 1.064 56 V CB -0.766 31.057 31.823 -0.001 0.000 0.670 56 V HN 0.496 nan 8.190 nan 0.000 0.461 57 N N 0.346 119.046 118.700 -0.001 0.000 2.106 57 N HA -0.147 4.594 4.740 0.001 0.000 0.188 57 N C 1.847 177.357 175.510 -0.001 0.000 1.029 57 N CA 1.345 54.394 53.050 -0.001 0.000 0.848 57 N CB -0.389 38.098 38.487 -0.001 0.000 1.007 57 N HN 0.520 nan 8.380 nan 0.000 0.423 58 E N 0.547 120.746 120.200 -0.001 0.000 2.114 58 E HA -0.133 4.218 4.350 0.001 0.000 0.199 58 E C 0.234 176.834 176.600 -0.000 0.000 1.008 58 E CA 1.289 57.688 56.400 -0.001 0.000 0.810 58 E CB -0.168 29.532 29.700 -0.001 0.000 0.739 58 E HN 0.394 nan 8.360 nan 0.000 0.456 59 S N 1.322 117.021 115.700 -0.000 0.000 3.870 59 S HA 0.031 4.501 4.470 0.001 0.000 0.198 59 S C -0.153 174.447 174.600 -0.000 0.000 1.336 59 S CA -0.003 58.197 58.200 -0.000 0.000 1.049 59 S CB -0.668 62.532 63.200 -0.000 0.000 1.412 59 S HN 0.246 nan 8.310 nan 0.000 0.448 60 E N 0.000 120.200 120.200 -0.000 0.000 0.000 60 E HA 0.000 4.350 4.350 0.001 0.000 0.000 60 E CA 0.000 56.400 56.400 -0.000 0.000 0.000 60 E CB 0.000 29.700 29.700 -0.000 0.000 0.000 60 E HN 0.000 nan 8.360 nan 0.000 0.000