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 8rxn_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKKYVCTVCG YEYDPAEGDP DNGVKPGTSF DDLPADWVCP VCGAPKSEFE DATA SEQUENCE AA 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 0.000 176.334 176.300 0.057 0.000 1.140 1 M CA 0.000 55.330 55.300 0.050 0.000 0.988 1 M CB 0.000 32.610 32.600 0.017 0.000 1.302 2 K N 2.785 123.241 120.400 0.093 0.000 2.436 2 K HA 0.163 4.452 4.320 -0.052 0.000 0.282 2 K C -0.160 176.526 176.600 0.142 0.000 1.044 2 K CA 0.645 56.974 56.287 0.070 0.000 1.028 2 K CB 0.777 33.335 32.500 0.097 0.000 0.919 2 K HN 0.143 nan 8.250 nan 0.000 0.474 3 K N 3.215 123.621 120.400 0.009 0.000 2.118 3 K HA 0.227 4.516 4.320 -0.052 0.000 0.267 3 K C -1.023 175.517 176.600 -0.101 0.000 0.991 3 K CA -0.577 55.738 56.287 0.047 0.000 0.916 3 K CB 0.836 33.316 32.500 -0.034 0.000 1.041 3 K HN 0.379 nan 8.250 nan 0.000 0.455 4 Y N -0.119 120.168 120.300 -0.021 0.000 2.462 4 Y HA 0.384 4.903 4.550 -0.052 0.000 0.346 4 Y C -0.528 175.449 175.900 0.128 0.000 0.976 4 Y CA -0.939 57.106 58.100 -0.091 0.000 1.044 4 Y CB 2.097 40.175 38.460 -0.636 0.000 1.230 4 Y HN 0.223 nan 8.280 nan 0.000 0.455 5 V N 3.039 123.064 119.914 0.184 0.000 2.555 5 V HA 0.421 4.510 4.120 -0.052 0.000 0.302 5 V C -0.698 175.262 176.094 -0.223 0.000 1.038 5 V CA -0.987 61.338 62.300 0.042 0.000 0.887 5 V CB 1.368 33.168 31.823 -0.038 0.000 0.991 5 V HN 0.994 nan 8.190 nan 0.000 0.434 6 C N 5.875 124.836 119.300 -0.565 0.000 2.624 6 C HA 0.317 4.747 4.460 -0.052 0.000 0.397 6 C C 2.011 176.782 174.990 -0.365 0.000 1.331 6 C CA 0.421 58.848 59.018 -0.985 0.000 1.716 6 C CB -0.221 27.076 27.740 -0.739 0.000 2.452 6 C HN 1.086 nan 8.230 nan 0.000 0.586 7 T N 2.694 117.094 114.554 -0.256 0.000 3.160 7 T HA -0.020 4.299 4.350 -0.052 0.000 0.257 7 T C 1.239 175.893 174.700 -0.076 0.000 1.147 7 T CA 1.002 63.039 62.100 -0.106 0.000 1.064 7 T CB -0.141 68.700 68.868 -0.045 0.000 0.949 7 T HN 0.583 nan 8.240 nan 0.000 0.526 8 V N 1.096 120.953 119.914 -0.094 0.000 2.341 8 V HA 0.020 4.109 4.120 -0.052 0.000 0.240 8 V C 2.909 178.976 176.094 -0.044 0.000 1.035 8 V CA 1.244 63.514 62.300 -0.051 0.000 1.033 8 V CB -0.133 31.667 31.823 -0.038 0.000 0.678 8 V HN 0.890 nan 8.190 nan 0.000 0.464 9 C N -0.945 118.325 119.300 -0.050 0.000 3.392 9 C HA 0.684 5.114 4.460 -0.052 0.000 0.301 9 C C 1.857 176.851 174.990 0.007 0.000 1.354 9 C CA 0.072 59.083 59.018 -0.013 0.000 1.732 9 C CB 0.180 27.924 27.740 0.007 0.000 2.269 9 C HN 0.952 nan 8.230 nan 0.000 0.673 10 G N 0.308 109.098 108.800 -0.016 0.000 2.176 10 G HA2 -0.297 3.632 3.960 -0.052 0.000 0.253 10 G HA3 -0.297 3.632 3.960 -0.052 0.000 0.253 10 G C -0.081 174.854 174.900 0.059 0.000 0.979 10 G CA 0.344 45.444 45.100 -0.001 0.000 0.641 10 G HN 1.094 nan 8.290 nan 0.000 0.530 11 Y N 1.772 122.063 120.300 -0.015 0.000 2.597 11 Y HA 0.461 4.991 4.550 -0.033 0.000 0.336 11 Y C 0.478 176.462 175.900 0.140 0.000 1.216 11 Y CA 0.588 58.737 58.100 0.082 0.000 1.463 11 Y CB 0.613 39.155 38.460 0.137 0.000 1.303 11 Y HN 0.296 nan 8.280 nan 0.000 0.576 12 E N 5.672 125.540 120.200 -0.554 0.000 2.145 12 E HA 0.139 4.458 4.350 -0.052 0.000 0.270 12 E C -1.907 174.340 176.600 -0.588 0.000 0.906 12 E CA -0.996 55.193 56.400 -0.353 0.000 0.761 12 E CB 0.651 30.231 29.700 -0.200 0.000 1.116 12 E HN 0.685 nan 8.360 nan 0.000 0.408 13 Y N 4.105 124.361 120.300 -0.072 0.000 2.393 13 Y HA 0.189 4.699 4.550 -0.068 0.000 0.338 13 Y C -0.724 175.224 175.900 0.080 0.000 1.029 13 Y CA -0.234 57.962 58.100 0.161 0.000 1.239 13 Y CB 0.787 39.500 38.460 0.422 0.000 1.170 13 Y HN 0.410 nan 8.280 nan 0.000 0.515 14 D N 9.270 129.240 120.400 -0.716 0.000 2.453 14 D HA 0.287 4.896 4.640 -0.052 0.000 0.238 14 D C -2.008 173.897 176.300 -0.658 0.000 1.088 14 D CA -2.682 51.034 54.000 -0.473 0.000 0.854 14 D CB 1.865 42.504 40.800 -0.269 0.000 1.076 14 D HN 0.331 nan 8.370 nan 0.000 0.533 15 P HA -0.157 nan 4.420 nan 0.000 0.218 15 P C 1.062 178.295 177.300 -0.111 0.000 1.148 15 P CA 0.813 63.815 63.100 -0.163 0.000 0.822 15 P CB 0.247 31.987 31.700 0.066 0.000 0.784 16 A N 0.160 122.919 122.820 -0.102 0.000 2.015 16 A HA -0.162 4.127 4.320 -0.052 0.000 0.219 16 A C 2.109 179.660 177.584 -0.056 0.000 1.163 16 A CA 1.424 53.426 52.037 -0.057 0.000 0.646 16 A CB -0.899 18.074 19.000 -0.046 0.000 0.806 16 A HN 0.221 nan 8.150 nan 0.000 0.448 17 E N -1.653 118.490 120.200 -0.096 0.000 2.307 17 E HA 0.332 4.651 4.350 -0.052 0.000 0.195 17 E C 1.303 177.892 176.600 -0.018 0.000 0.975 17 E CA 0.191 56.560 56.400 -0.052 0.000 0.878 17 E CB 0.093 29.763 29.700 -0.050 0.000 0.845 17 E HN 0.646 nan 8.360 nan 0.000 0.488 18 G N 1.975 110.730 108.800 -0.074 0.000 2.569 18 G HA2 -0.313 3.616 3.960 -0.052 0.000 0.259 18 G HA3 -0.313 3.616 3.960 -0.052 0.000 0.259 18 G C -0.392 174.641 174.900 0.222 0.000 1.263 18 G CA 0.200 45.359 45.100 0.098 0.000 0.928 18 G HN 0.308 nan 8.290 nan 0.000 0.572 19 D N -0.256 120.311 120.400 0.279 0.000 2.752 19 D HA 0.498 5.107 4.640 -0.052 0.000 0.242 19 D C -1.328 175.107 176.300 0.225 0.000 1.295 19 D CA -0.813 53.388 54.000 0.335 0.000 0.846 19 D CB 0.945 42.095 40.800 0.583 0.000 1.454 19 D HN 0.060 nan 8.370 nan 0.000 0.535 20 P HA -0.136 nan 4.420 nan 0.000 0.216 20 P C 0.957 178.316 177.300 0.099 0.000 1.153 20 P CA 1.272 64.436 63.100 0.106 0.000 0.858 20 P CB 0.184 31.932 31.700 0.080 0.000 0.789 21 D N -1.943 118.518 120.400 0.101 0.000 2.350 21 D HA -0.125 4.484 4.640 -0.052 0.000 0.216 21 D C 0.872 177.218 176.300 0.076 0.000 0.968 21 D CA 0.929 54.972 54.000 0.073 0.000 0.894 21 D CB -1.226 39.607 40.800 0.054 0.000 0.909 21 D HN 0.162 nan 8.370 nan 0.000 0.520 22 N N -0.180 118.594 118.700 0.123 0.000 2.273 22 N HA 0.233 4.942 4.740 -0.052 0.000 0.231 22 N C 0.909 176.504 175.510 0.141 0.000 1.134 22 N CA 0.518 53.649 53.050 0.135 0.000 0.856 22 N CB 1.115 39.713 38.487 0.184 0.000 1.068 22 N HN 0.373 nan 8.380 nan 0.000 0.510 23 G N 0.452 109.313 108.800 0.103 0.000 2.147 23 G HA2 -0.245 3.684 3.960 -0.052 0.000 0.244 23 G HA3 -0.245 3.684 3.960 -0.052 0.000 0.244 23 G C -0.248 174.691 174.900 0.065 0.000 1.005 23 G CA 0.031 45.174 45.100 0.072 0.000 0.713 23 G HN 0.184 nan 8.290 nan 0.000 0.515 24 V N 1.832 121.802 119.914 0.094 0.000 2.326 24 V HA 0.409 4.498 4.120 -0.052 0.000 0.281 24 V C 0.768 176.911 176.094 0.081 0.000 1.015 24 V CA -0.527 61.814 62.300 0.068 0.000 0.823 24 V CB 1.351 33.215 31.823 0.068 0.000 1.009 24 V HN 0.615 nan 8.190 nan 0.000 0.436 25 K N 4.912 125.341 120.400 0.049 0.000 2.219 25 K HA 0.463 4.752 4.320 -0.052 0.000 0.258 25 K C -2.707 173.922 176.600 0.049 0.000 1.008 25 K CA -1.584 54.730 56.287 0.046 0.000 0.928 25 K CB 0.284 32.801 32.500 0.028 0.000 0.983 25 K HN 0.257 nan 8.250 nan 0.000 0.484 26 P HA -0.036 nan 4.420 nan 0.000 0.265 26 P C 0.455 177.769 177.300 0.023 0.000 1.187 26 P CA 1.157 64.273 63.100 0.027 0.000 0.766 26 P CB 0.529 32.239 31.700 0.018 0.000 0.820 27 G N 1.173 109.985 108.800 0.021 0.000 2.176 27 G HA2 -0.197 3.732 3.960 -0.052 0.000 0.232 27 G HA3 -0.197 3.732 3.960 -0.052 0.000 0.232 27 G C 0.179 175.102 174.900 0.039 0.000 0.986 27 G CA -0.091 45.023 45.100 0.023 0.000 0.643 27 G HN 0.592 nan 8.290 nan 0.000 0.522 28 T N 2.315 116.906 114.554 0.062 0.000 2.814 28 T HA 0.526 4.845 4.350 -0.052 0.000 0.297 28 T C 0.949 175.720 174.700 0.118 0.000 0.956 28 T CA 0.509 62.642 62.100 0.055 0.000 1.123 28 T CB 1.351 70.233 68.868 0.023 0.000 0.902 28 T HN 1.155 nan 8.240 nan 0.000 0.528 29 S N 3.104 118.841 115.700 0.061 0.000 2.593 29 S HA 0.191 4.630 4.470 -0.052 0.000 0.269 29 S C 1.090 175.684 174.600 -0.011 0.000 1.334 29 S CA -0.758 57.507 58.200 0.108 0.000 1.015 29 S CB 0.159 63.391 63.200 0.053 0.000 0.912 29 S HN 0.575 nan 8.310 nan 0.000 0.541 30 F N 1.445 121.314 119.950 -0.134 0.000 2.161 30 F HA -0.099 4.420 4.527 -0.014 0.000 0.300 30 F C 1.710 177.177 175.800 -0.554 0.000 1.089 30 F CA 1.955 59.611 58.000 -0.573 0.000 1.282 30 F CB -0.410 38.159 39.000 -0.719 0.000 1.010 30 F HN 0.627 nan 8.300 nan 0.000 0.485 31 D N -0.148 120.086 120.400 -0.277 0.000 2.264 31 D HA -0.128 4.481 4.640 -0.052 0.000 0.208 31 D C 1.136 177.243 176.300 -0.322 0.000 0.966 31 D CA 1.079 54.910 54.000 -0.281 0.000 0.864 31 D CB -0.319 40.423 40.800 -0.096 0.000 0.933 31 D HN 0.385 nan 8.370 nan 0.000 0.499 32 D N 0.059 120.273 120.400 -0.310 0.000 2.388 32 D HA 0.107 4.716 4.640 -0.052 0.000 0.221 32 D C 0.604 176.690 176.300 -0.355 0.000 1.133 32 D CA -0.119 53.724 54.000 -0.262 0.000 0.831 32 D CB 0.531 41.237 40.800 -0.157 0.000 0.962 32 D HN 0.195 nan 8.370 nan 0.000 0.502 33 L N 1.413 122.279 121.223 -0.595 0.000 2.452 33 L HA 0.189 4.498 4.340 -0.052 0.000 0.267 33 L C -1.776 174.847 176.870 -0.412 0.000 1.188 33 L CA -1.501 52.928 54.840 -0.685 0.000 0.821 33 L CB -0.067 41.241 42.059 -1.252 0.000 1.102 33 L HN -0.244 nan 8.230 nan 0.000 0.470 34 P HA -0.043 nan 4.420 nan 0.000 0.266 34 P C 0.061 177.301 177.300 -0.100 0.000 1.193 34 P CA 0.016 63.045 63.100 -0.118 0.000 0.770 34 P CB 0.684 32.370 31.700 -0.024 0.000 0.836 35 A N 2.895 125.667 122.820 -0.081 0.000 2.024 35 A HA -0.193 4.096 4.320 -0.052 0.000 0.220 35 A C 1.424 178.996 177.584 -0.021 0.000 1.164 35 A CA 2.013 54.010 52.037 -0.068 0.000 0.643 35 A CB -0.984 17.984 19.000 -0.054 0.000 0.806 35 A HN 0.670 nan 8.150 nan 0.000 0.451 36 D N -2.897 117.507 120.400 0.006 0.000 2.340 36 D HA 0.009 4.618 4.640 -0.052 0.000 0.217 36 D C 0.330 176.664 176.300 0.056 0.000 1.081 36 D CA -0.569 53.441 54.000 0.018 0.000 0.842 36 D CB -0.691 40.110 40.800 0.002 0.000 0.934 36 D HN 0.567 nan 8.370 nan 0.000 0.511 37 W N 2.007 123.220 121.300 -0.145 0.000 2.181 37 W HA 0.359 4.975 4.660 -0.073 0.000 0.335 37 W C -0.122 176.315 176.519 -0.137 0.000 1.310 37 W CA -0.241 57.012 57.345 -0.153 0.000 1.226 37 W CB 0.818 30.138 29.460 -0.233 0.000 1.155 37 W HN -0.082 nan 8.180 nan 0.000 0.565 38 V N 3.974 123.508 119.914 -0.633 0.000 3.141 38 V HA 0.454 4.543 4.120 -0.052 0.000 0.312 38 V C -0.331 175.030 176.094 -1.220 0.000 1.157 38 V CA -1.880 60.082 62.300 -0.563 0.000 1.041 38 V CB 0.675 32.336 31.823 -0.271 0.000 1.071 38 V HN 0.783 nan 8.190 nan 0.000 0.441 39 C N 4.492 123.492 119.300 -0.499 0.000 2.590 39 C HA 0.326 4.755 4.460 -0.052 0.000 0.411 39 C C -0.271 174.391 174.990 -0.548 0.000 1.420 39 C CA 0.075 58.877 59.018 -0.360 0.000 1.643 39 C CB 0.227 28.023 27.740 0.093 0.000 2.528 39 C HN 0.903 nan 8.230 nan 0.000 0.606 40 P HA -0.040 nan 4.420 nan 0.000 0.229 40 P C 1.303 178.408 177.300 -0.326 0.000 1.160 40 P CA 1.135 63.953 63.100 -0.469 0.000 0.777 40 P CB 0.056 31.530 31.700 -0.376 0.000 0.814 41 V N 0.170 119.874 119.914 -0.350 0.000 2.599 41 V HA -0.094 3.995 4.120 -0.052 0.000 0.245 41 V C 2.577 178.607 176.094 -0.108 0.000 1.046 41 V CA 2.026 64.230 62.300 -0.160 0.000 1.065 41 V CB -0.678 31.105 31.823 -0.067 0.000 0.703 41 V HN 0.322 nan 8.190 nan 0.000 0.464 42 C N -1.775 117.457 119.300 -0.113 0.000 3.757 42 C HA 0.686 5.115 4.460 -0.052 0.000 0.358 42 C C 1.848 176.793 174.990 -0.076 0.000 1.484 42 C CA 0.158 59.133 59.018 -0.072 0.000 1.862 42 C CB 0.420 28.136 27.740 -0.041 0.000 2.654 42 C HN 0.826 nan 8.230 nan 0.000 0.699 43 G N 1.321 110.054 108.800 -0.112 0.000 2.175 43 G HA2 0.126 4.055 3.960 -0.052 0.000 0.244 43 G HA3 0.126 4.055 3.960 -0.052 0.000 0.244 43 G C 0.338 175.207 174.900 -0.052 0.000 0.982 43 G CA 0.273 45.310 45.100 -0.104 0.000 0.641 43 G HN 1.616 nan 8.290 nan 0.000 0.527 44 A N 1.309 124.130 122.820 0.002 0.000 2.425 44 A HA 0.662 4.951 4.320 -0.052 0.000 0.242 44 A C -0.995 176.688 177.584 0.165 0.000 1.077 44 A CA -0.220 51.862 52.037 0.075 0.000 0.781 44 A CB 0.334 19.381 19.000 0.079 0.000 1.020 44 A HN 0.304 nan 8.150 nan 0.000 0.494 45 P HA 0.194 nan 4.420 nan 0.000 0.276 45 P C -0.026 177.506 177.300 0.387 0.000 1.252 45 P CA -0.327 62.894 63.100 0.202 0.000 0.802 45 P CB 0.751 32.530 31.700 0.132 0.000 1.035 46 K N 0.424 120.995 120.400 0.285 0.000 2.209 46 K HA -0.095 4.194 4.320 -0.052 0.000 0.204 46 K C 2.018 178.853 176.600 0.391 0.000 1.048 46 K CA 1.899 58.358 56.287 0.286 0.000 0.940 46 K CB -0.461 32.020 32.500 -0.031 0.000 0.729 46 K HN 0.532 nan 8.250 nan 0.000 0.451 47 S N 1.002 116.860 115.700 0.264 0.000 2.469 47 S HA -0.126 4.313 4.470 -0.052 0.000 0.238 47 S C 1.238 175.993 174.600 0.259 0.000 0.998 47 S CA 0.938 59.272 58.200 0.223 0.000 0.957 47 S CB -0.123 63.160 63.200 0.138 0.000 0.764 47 S HN 0.311 nan 8.310 nan 0.000 0.514 48 E N -0.064 120.336 120.200 0.334 0.000 2.451 48 E HA 0.290 4.609 4.350 -0.052 0.000 0.194 48 E C -0.974 175.790 176.600 0.273 0.000 1.027 48 E CA -0.386 56.166 56.400 0.252 0.000 0.914 48 E CB 0.222 30.015 29.700 0.155 0.000 1.054 48 E HN 0.459 nan 8.360 nan 0.000 0.461 49 F N 1.946 122.021 119.950 0.208 0.000 2.399 49 F HA 0.252 4.768 4.527 -0.019 0.000 0.328 49 F C 0.740 176.630 175.800 0.150 0.000 1.084 49 F CA -1.000 57.114 58.000 0.190 0.000 1.053 49 F CB 1.074 40.202 39.000 0.214 0.000 1.209 49 F HN -0.103 nan 8.300 nan 0.000 0.502 50 E N 0.964 121.314 120.200 0.250 0.000 2.369 50 E HA 0.779 5.098 4.350 -0.052 0.000 0.270 50 E C -1.488 175.055 176.600 -0.094 0.000 0.909 50 E CA -1.503 54.967 56.400 0.117 0.000 0.775 50 E CB 1.873 31.591 29.700 0.030 0.000 1.270 50 E HN 0.642 nan 8.360 nan 0.000 0.445 51 A N 1.278 123.900 122.820 -0.330 0.000 2.511 51 A HA 0.517 4.806 4.320 -0.052 0.000 0.242 51 A C -0.089 177.262 177.584 -0.389 0.000 1.069 51 A CA 0.533 52.106 52.037 -0.772 0.000 0.763 51 A CB 0.042 18.686 19.000 -0.594 0.000 1.001 51 A HN 0.770 nan 8.150 nan 0.000 0.498 52 A N 0.000 122.593 122.820 -0.379 0.000 2.254 52 A HA 0.000 4.289 4.320 -0.052 0.000 0.244 52 A CA 0.000 51.921 52.037 -0.193 0.000 0.836 52 A CB 0.000 18.922 19.000 -0.131 0.000 0.831 52 A HN 0.000 nan 8.150 nan 0.000 0.486