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 3dm1_1_C DATA FIRST_RESID 29 DATA SEQUENCE EFVVEKVLDR RVVNGKVEYF LKWKGFTDAD NTWEPEENLD CPELIEAFLN DATA SEQUENCE SQ 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 29 E HA 0.000 nan 4.350 nan 0.000 0.291 29 E C 0.000 176.168 176.600 -0.721 0.000 1.382 29 E CA 0.000 56.107 56.400 -0.488 0.000 0.976 29 E CB 0.000 29.566 29.700 -0.223 0.000 0.812 30 F N 1.281 121.267 119.950 0.061 0.000 2.588 30 F HA 0.499 5.025 4.527 -0.002 0.000 0.314 30 F C 0.227 176.220 175.800 0.322 0.000 1.069 30 F CA -1.232 56.852 58.000 0.141 0.000 0.931 30 F CB 1.551 40.515 39.000 -0.061 0.000 1.260 30 F HN -0.227 nan 8.300 nan 0.000 0.465 31 V N 3.054 123.230 119.914 0.438 0.000 2.529 31 V HA 0.097 4.216 4.120 -0.002 0.000 0.292 31 V C 0.010 176.302 176.094 0.331 0.000 1.028 31 V CA -0.470 62.010 62.300 0.300 0.000 1.074 31 V CB 0.757 32.700 31.823 0.201 0.000 0.958 31 V HN 0.492 nan 8.190 nan 0.000 0.481 32 V N 5.172 125.163 119.914 0.128 0.000 2.461 32 V HA 0.120 4.238 4.120 -0.002 0.000 0.275 32 V C 1.250 177.301 176.094 -0.072 0.000 1.047 32 V CA 0.108 62.355 62.300 -0.089 0.000 0.955 32 V CB 1.189 32.855 31.823 -0.262 0.000 0.988 32 V HN 1.054 nan 8.190 nan 0.000 0.471 33 E N 4.131 124.282 120.200 -0.081 0.000 2.076 33 E HA -0.007 4.342 4.350 -0.002 0.000 0.190 33 E C 0.725 177.250 176.600 -0.125 0.000 0.979 33 E CA 0.798 57.156 56.400 -0.070 0.000 0.807 33 E CB 0.400 30.079 29.700 -0.035 0.000 0.761 33 E HN 0.619 nan 8.360 nan 0.000 0.454 34 K N -0.404 119.876 120.400 -0.200 0.000 2.572 34 K HA 0.264 4.583 4.320 -0.002 0.000 0.263 34 K C -1.886 174.563 176.600 -0.252 0.000 0.932 34 K CA -0.583 55.591 56.287 -0.189 0.000 0.838 34 K CB 2.290 34.699 32.500 -0.152 0.000 1.366 34 K HN -0.127 nan 8.250 nan 0.000 0.425 35 V N 6.080 125.879 119.914 -0.191 0.000 2.383 35 V HA 0.244 4.362 4.120 -0.002 0.000 0.275 35 V C 0.843 176.876 176.094 -0.101 0.000 1.036 35 V CA -0.402 61.793 62.300 -0.174 0.000 0.889 35 V CB 1.130 32.870 31.823 -0.138 0.000 0.985 35 V HN 0.765 nan 8.190 nan 0.000 0.459 36 L N 2.274 123.415 121.223 -0.136 0.000 2.357 36 L HA 0.394 4.733 4.340 -0.002 0.000 0.211 36 L C 0.525 177.433 176.870 0.064 0.000 1.075 36 L CA 0.733 55.535 54.840 -0.064 0.000 0.830 36 L CB 0.276 42.232 42.059 -0.171 0.000 0.996 36 L HN 0.658 nan 8.230 nan 0.000 0.467 37 D N -1.056 119.401 120.400 0.095 0.000 2.725 37 D HA 0.330 4.969 4.640 -0.002 0.000 0.292 37 D C -1.396 175.081 176.300 0.295 0.000 1.288 37 D CA -0.587 53.526 54.000 0.189 0.000 0.784 37 D CB 1.495 42.424 40.800 0.214 0.000 1.308 37 D HN 0.002 nan 8.370 nan 0.000 0.429 38 R N 0.002 120.721 120.500 0.365 0.000 2.698 38 R HA 0.860 5.199 4.340 -0.002 0.000 0.275 38 R C -0.857 175.582 176.300 0.232 0.000 1.001 38 R CA -0.911 55.357 56.100 0.280 0.000 0.896 38 R CB 2.442 32.819 30.300 0.129 0.000 1.218 38 R HN 0.576 nan 8.270 nan 0.000 0.462 39 R N 0.389 120.916 120.500 0.045 0.000 2.795 39 R HA 0.605 4.944 4.340 -0.002 0.000 0.268 39 R C -1.651 174.539 176.300 -0.184 0.000 1.041 39 R CA -1.039 54.973 56.100 -0.147 0.000 0.927 39 R CB 1.766 31.798 30.300 -0.447 0.000 1.235 39 R HN 0.287 nan 8.270 nan 0.000 0.463 40 V N 1.741 121.553 119.914 -0.171 0.000 2.409 40 V HA 0.493 4.611 4.120 -0.002 0.000 0.291 40 V C -0.365 175.630 176.094 -0.166 0.000 1.020 40 V CA -0.611 61.603 62.300 -0.143 0.000 0.848 40 V CB 1.394 33.160 31.823 -0.094 0.000 0.990 40 V HN 0.608 nan 8.190 nan 0.000 0.430 41 V N 2.056 121.874 119.914 -0.161 0.000 2.638 41 V HA 0.660 4.778 4.120 -0.002 0.000 0.306 41 V C 0.046 176.081 176.094 -0.099 0.000 1.052 41 V CA -0.935 61.275 62.300 -0.150 0.000 0.885 41 V CB 1.715 33.416 31.823 -0.203 0.000 0.999 41 V HN 0.813 nan 8.190 nan 0.000 0.424 42 N N 3.014 121.666 118.700 -0.081 0.000 2.727 42 N HA -0.199 4.540 4.740 -0.002 0.000 0.249 42 N C 1.227 176.710 175.510 -0.044 0.000 1.048 42 N CA 1.813 54.830 53.050 -0.055 0.000 0.714 42 N CB -1.392 37.066 38.487 -0.048 0.000 0.959 42 N HN 2.268 nan 8.380 nan 0.000 0.544 43 G N -1.560 107.211 108.800 -0.048 0.000 2.175 43 G HA2 -0.381 3.578 3.960 -0.002 0.000 0.265 43 G HA3 -0.381 3.578 3.960 -0.002 0.000 0.265 43 G C 0.034 174.914 174.900 -0.034 0.000 0.979 43 G CA 1.173 46.251 45.100 -0.037 0.000 0.663 43 G HN 0.582 nan 8.290 nan 0.000 0.533 44 K N -0.405 119.969 120.400 -0.044 0.000 2.259 44 K HA 0.642 4.961 4.320 -0.002 0.000 0.252 44 K C 0.022 176.584 176.600 -0.063 0.000 0.936 44 K CA -0.903 55.363 56.287 -0.035 0.000 0.810 44 K CB 2.798 35.286 32.500 -0.020 0.000 1.143 44 K HN 0.022 nan 8.250 nan 0.000 0.427 45 V N 2.952 122.832 119.914 -0.058 0.000 2.461 45 V HA 0.199 4.318 4.120 -0.002 0.000 0.275 45 V C -0.153 175.844 176.094 -0.161 0.000 1.047 45 V CA -0.263 61.960 62.300 -0.129 0.000 0.955 45 V CB 0.889 32.642 31.823 -0.117 0.000 0.988 45 V HN 0.732 nan 8.190 nan 0.000 0.471 46 E N 3.186 123.251 120.200 -0.225 0.000 2.336 46 E HA 0.584 4.932 4.350 -0.002 0.000 0.267 46 E C -1.843 174.647 176.600 -0.183 0.000 0.906 46 E CA -0.794 55.555 56.400 -0.086 0.000 0.781 46 E CB 2.601 32.362 29.700 0.102 0.000 1.261 46 E HN 0.579 nan 8.360 nan 0.000 0.436 47 Y N 0.496 121.019 120.300 0.372 0.000 2.393 47 Y HA 0.322 4.871 4.550 -0.002 0.000 0.341 47 Y C -0.731 175.239 175.900 0.116 0.000 0.988 47 Y CA -0.856 57.392 58.100 0.247 0.000 1.078 47 Y CB 1.246 39.756 38.460 0.083 0.000 1.203 47 Y HN 0.469 nan 8.280 nan 0.000 0.453 48 F N 5.143 124.852 119.950 -0.402 0.000 2.404 48 F HA 0.558 5.084 4.527 -0.001 0.000 0.358 48 F C -1.034 174.460 175.800 -0.509 0.000 1.120 48 F CA -0.572 56.856 58.000 -0.953 0.000 1.144 48 F CB 0.301 38.271 39.000 -1.716 0.000 1.133 48 F HN 0.274 nan 8.300 nan 0.000 0.495 49 L N 5.791 126.581 121.223 -0.722 0.000 2.346 49 L HA 0.408 4.746 4.340 -0.002 0.000 0.276 49 L C -0.751 175.543 176.870 -0.959 0.000 1.006 49 L CA -1.258 53.098 54.840 -0.806 0.000 0.817 49 L CB 1.959 43.410 42.059 -1.014 0.000 1.272 49 L HN 0.438 nan 8.230 nan 0.000 0.421 50 K N 2.353 122.310 120.400 -0.739 0.000 2.248 50 K HA 0.313 4.632 4.320 -0.002 0.000 0.281 50 K C -1.456 174.863 176.600 -0.469 0.000 1.054 50 K CA -0.108 55.873 56.287 -0.511 0.000 0.903 50 K CB 0.514 32.820 32.500 -0.324 0.000 1.077 50 K HN 0.272 nan 8.250 nan 0.000 0.474 51 W N 3.862 125.104 121.300 -0.096 0.000 2.316 51 W HA 0.355 5.014 4.660 -0.002 0.000 0.321 51 W C 0.341 176.961 176.519 0.168 0.000 1.203 51 W CA -0.737 56.619 57.345 0.018 0.000 1.214 51 W CB 0.673 30.064 29.460 -0.115 0.000 1.169 51 W HN 0.394 nan 8.180 nan 0.000 0.561 52 K N 1.670 122.302 120.400 0.388 0.000 2.447 52 K HA 0.276 4.594 4.320 -0.002 0.000 0.281 52 K C 1.061 177.800 176.600 0.232 0.000 1.031 52 K CA 1.129 57.563 56.287 0.245 0.000 1.019 52 K CB 0.106 32.711 32.500 0.175 0.000 0.918 52 K HN 0.824 nan 8.250 nan 0.000 0.476 53 G N 3.282 112.110 108.800 0.048 0.000 2.153 53 G HA2 -0.268 3.691 3.960 -0.002 0.000 0.252 53 G HA3 -0.268 3.691 3.960 -0.002 0.000 0.252 53 G C -0.447 174.181 174.900 -0.454 0.000 0.994 53 G CA 0.025 45.011 45.100 -0.189 0.000 0.698 53 G HN 0.485 nan 8.290 nan 0.000 0.521 54 F N 0.367 120.336 119.950 0.031 0.000 2.577 54 F HA 0.660 5.185 4.527 -0.003 0.000 0.318 54 F C 1.066 176.872 175.800 0.011 0.000 1.065 54 F CA -0.180 57.825 58.000 0.009 0.000 0.929 54 F CB 1.651 40.654 39.000 0.005 0.000 1.237 54 F HN 0.193 nan 8.300 nan 0.000 0.468 55 T N -2.627 112.032 114.554 0.175 0.000 2.726 55 T HA 0.097 4.445 4.350 -0.002 0.000 0.294 55 T C 0.677 175.431 174.700 0.089 0.000 1.013 55 T CA -0.591 61.564 62.100 0.092 0.000 0.996 55 T CB 0.642 69.550 68.868 0.067 0.000 1.016 55 T HN 0.510 nan 8.240 nan 0.000 0.529 56 D N 0.450 120.876 120.400 0.044 0.000 2.263 56 D HA -0.030 4.609 4.640 -0.002 0.000 0.208 56 D C 2.213 178.540 176.300 0.045 0.000 0.971 56 D CA 1.230 55.240 54.000 0.017 0.000 0.867 56 D CB -0.535 40.273 40.800 0.012 0.000 0.929 56 D HN 0.736 nan 8.370 nan 0.000 0.492 57 A N 0.536 123.395 122.820 0.065 0.000 2.121 57 A HA -0.148 4.171 4.320 -0.002 0.000 0.218 57 A C 1.700 179.331 177.584 0.078 0.000 1.154 57 A CA 1.104 53.186 52.037 0.075 0.000 0.679 57 A CB 0.019 19.057 19.000 0.063 0.000 0.795 57 A HN -0.029 nan 8.150 nan 0.000 0.458 58 D N -0.038 120.410 120.400 0.079 0.000 2.349 58 D HA 0.039 4.677 4.640 -0.002 0.000 0.214 58 D C -0.329 176.039 176.300 0.113 0.000 1.063 58 D CA -0.102 53.933 54.000 0.059 0.000 0.847 58 D CB -0.164 40.664 40.800 0.047 0.000 0.933 58 D HN 0.261 nan 8.370 nan 0.000 0.513 59 N N 0.876 119.604 118.700 0.046 0.000 2.454 59 N HA 0.041 4.780 4.740 -0.002 0.000 0.254 59 N C 0.203 175.758 175.510 0.076 0.000 1.228 59 N CA 0.622 53.588 53.050 -0.141 0.000 0.900 59 N CB 0.751 38.882 38.487 -0.595 0.000 1.089 59 N HN 0.030 nan 8.380 nan 0.000 0.449 60 T N -2.519 112.088 114.554 0.089 0.000 2.900 60 T HA 0.487 4.835 4.350 -0.002 0.000 0.303 60 T C -0.993 173.906 174.700 0.332 0.000 1.142 60 T CA -0.872 61.426 62.100 0.330 0.000 1.007 60 T CB 0.669 69.764 68.868 0.380 0.000 1.156 60 T HN 0.353 nan 8.240 nan 0.000 0.490 61 W N 1.699 123.238 121.300 0.398 0.000 2.335 61 W HA 0.504 5.163 4.660 -0.002 0.000 0.306 61 W C 0.386 177.029 176.519 0.207 0.000 1.216 61 W CA -0.347 57.171 57.345 0.289 0.000 1.237 61 W CB 0.828 30.372 29.460 0.140 0.000 1.243 61 W HN 0.498 nan 8.180 nan 0.000 0.493 62 E N 5.017 125.467 120.200 0.417 0.000 2.199 62 E HA 0.328 4.677 4.350 -0.002 0.000 0.269 62 E C -2.280 174.488 176.600 0.280 0.000 0.899 62 E CA -2.271 54.322 56.400 0.322 0.000 0.772 62 E CB 1.292 31.180 29.700 0.314 0.000 1.155 62 E HN 0.023 nan 8.360 nan 0.000 0.408 63 P HA -0.078 nan 4.420 nan 0.000 0.267 63 P C 0.787 178.215 177.300 0.213 0.000 1.200 63 P CA 0.286 63.483 63.100 0.162 0.000 0.772 63 P CB 0.664 32.434 31.700 0.118 0.000 0.855 64 E N 1.818 122.147 120.200 0.214 0.000 2.097 64 E HA -0.291 4.058 4.350 -0.002 0.000 0.196 64 E C 0.858 177.573 176.600 0.192 0.000 1.000 64 E CA 1.599 58.180 56.400 0.301 0.000 0.804 64 E CB -0.781 29.094 29.700 0.292 0.000 0.740 64 E HN 0.413 nan 8.360 nan 0.000 0.454 65 E N 0.805 121.087 120.200 0.137 0.000 2.393 65 E HA -0.169 4.179 4.350 -0.002 0.000 0.201 65 E C 1.199 177.863 176.600 0.106 0.000 1.025 65 E CA 1.261 57.723 56.400 0.103 0.000 0.856 65 E CB -0.184 29.566 29.700 0.082 0.000 0.771 65 E HN 0.369 nan 8.360 nan 0.000 0.526 66 N N -0.408 118.375 118.700 0.137 0.000 2.422 66 N HA 0.102 4.841 4.740 -0.002 0.000 0.181 66 N C -0.305 175.284 175.510 0.131 0.000 1.080 66 N CA 0.266 53.404 53.050 0.146 0.000 0.893 66 N CB 0.338 38.943 38.487 0.196 0.000 0.973 66 N HN 0.127 nan 8.380 nan 0.000 0.456 67 L N 0.319 121.606 121.223 0.106 0.000 2.325 67 L HA 0.232 4.570 4.340 -0.002 0.000 0.279 67 L C 0.839 177.728 176.870 0.032 0.000 1.054 67 L CA -0.610 54.258 54.840 0.046 0.000 0.804 67 L CB 1.294 43.344 42.059 -0.014 0.000 1.200 67 L HN -0.106 nan 8.230 nan 0.000 0.436 68 D N 0.509 120.917 120.400 0.012 0.000 2.117 68 D HA -0.087 4.552 4.640 -0.002 0.000 0.198 68 D C 0.631 176.929 176.300 -0.004 0.000 0.982 68 D CA 1.370 55.374 54.000 0.008 0.000 0.828 68 D CB 0.150 40.951 40.800 0.002 0.000 0.967 68 D HN 0.488 nan 8.370 nan 0.000 0.464 69 C N 1.639 120.921 119.300 -0.030 0.000 2.975 69 C HA 0.236 4.694 4.460 -0.002 0.000 0.234 69 C C -1.331 173.619 174.990 -0.067 0.000 1.666 69 C CA -1.056 57.939 59.018 -0.039 0.000 1.534 69 C CB 0.521 28.232 27.740 -0.047 0.000 2.642 69 C HN 0.247 nan 8.230 nan 0.000 0.516 70 P HA -0.094 nan 4.420 nan 0.000 0.223 70 P C 0.942 178.245 177.300 0.005 0.000 1.151 70 P CA 1.505 64.562 63.100 -0.072 0.000 0.787 70 P CB 0.486 32.254 31.700 0.113 0.000 0.788 71 E N -0.076 120.143 120.200 0.031 0.000 2.150 71 E HA -0.051 4.297 4.350 -0.002 0.000 0.193 71 E C 2.157 178.783 176.600 0.044 0.000 0.985 71 E CA 0.767 57.199 56.400 0.053 0.000 0.814 71 E CB -0.803 28.923 29.700 0.043 0.000 0.752 71 E HN 0.251 nan 8.360 nan 0.000 0.466 72 L N 0.080 121.310 121.223 0.012 0.000 2.109 72 L HA -0.063 4.276 4.340 -0.002 0.000 0.207 72 L C 2.128 179.017 176.870 0.031 0.000 1.086 72 L CA 0.680 55.529 54.840 0.015 0.000 0.760 72 L CB -0.236 41.813 42.059 -0.016 0.000 0.910 72 L HN 0.173 nan 8.230 nan 0.000 0.437 73 I N -0.047 120.503 120.570 -0.033 0.000 2.179 73 I HA -0.316 3.853 4.170 -0.002 0.000 0.242 73 I C 2.592 178.774 176.117 0.107 0.000 1.088 73 I CA 1.532 62.810 61.300 -0.037 0.000 1.357 73 I CB -0.305 37.494 38.000 -0.335 0.000 1.051 73 I HN 0.315 nan 8.210 nan 0.000 0.409 74 E N 1.433 121.709 120.200 0.126 0.000 2.118 74 E HA -0.252 4.096 4.350 -0.002 0.000 0.195 74 E C 2.222 178.896 176.600 0.124 0.000 0.992 74 E CA 1.345 57.853 56.400 0.180 0.000 0.804 74 E CB -0.023 29.793 29.700 0.193 0.000 0.741 74 E HN 0.487 nan 8.360 nan 0.000 0.458 75 A N 0.549 123.438 122.820 0.114 0.000 1.877 75 A HA -0.157 4.162 4.320 -0.002 0.000 0.216 75 A C 1.991 179.646 177.584 0.117 0.000 1.186 75 A CA 1.326 53.422 52.037 0.098 0.000 0.620 75 A CB -0.853 18.203 19.000 0.092 0.000 0.822 75 A HN 0.518 nan 8.150 nan 0.000 0.443 76 F N 0.716 120.674 119.950 0.015 0.000 2.060 76 F HA -0.096 4.430 4.527 -0.002 0.000 0.295 76 F C 1.943 177.758 175.800 0.024 0.000 1.120 76 F CA 1.654 59.661 58.000 0.011 0.000 1.205 76 F CB -0.498 38.500 39.000 -0.004 0.000 0.986 76 F HN 0.127 nan 8.300 nan 0.000 0.470 77 L N 0.409 121.589 121.223 -0.071 0.000 2.051 77 L HA -0.328 4.010 4.340 -0.002 0.000 0.214 77 L C 2.207 178.990 176.870 -0.146 0.000 1.076 77 L CA 1.600 56.358 54.840 -0.137 0.000 0.758 77 L CB -1.071 41.033 42.059 0.075 0.000 0.890 77 L HN 0.223 nan 8.230 nan 0.000 0.433 78 N N -0.161 118.498 118.700 -0.068 0.000 2.104 78 N HA -0.172 4.567 4.740 -0.002 0.000 0.190 78 N C 2.103 177.552 175.510 -0.101 0.000 1.024 78 N CA 1.760 54.778 53.050 -0.054 0.000 0.853 78 N CB -0.363 38.120 38.487 -0.007 0.000 1.008 78 N HN 0.425 nan 8.380 nan 0.000 0.424 79 S N -0.932 114.674 115.700 -0.157 0.000 2.428 79 S HA 0.002 4.471 4.470 -0.002 0.000 0.230 79 S C 0.433 174.899 174.600 -0.223 0.000 1.014 79 S CA 0.297 58.400 58.200 -0.162 0.000 0.957 79 S CB 0.269 63.387 63.200 -0.136 0.000 0.784 79 S HN 0.403 nan 8.310 nan 0.000 0.499 80 Q N 0.000 119.583 119.800 -0.362 0.000 2.315 80 Q HA 0.000 4.339 4.340 -0.002 0.000 0.214 80 Q CA 0.000 55.600 55.803 -0.338 0.000 1.022 80 Q CB 0.000 28.638 28.738 -0.167 0.000 1.108 80 Q HN 0.000 nan 8.270 nan 0.000 0.481