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 7rxn_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 0.000 176.337 176.300 0.062 0.000 1.140 1 M CA 0.000 55.332 55.300 0.054 0.000 0.988 1 M CB 0.000 32.613 32.600 0.021 0.000 1.302 2 K N 2.905 123.364 120.400 0.099 0.000 2.419 2 K HA 0.139 4.421 4.320 -0.063 0.000 0.282 2 K C -0.186 176.506 176.600 0.153 0.000 1.056 2 K CA 0.629 56.967 56.287 0.085 0.000 1.035 2 K CB 0.715 33.288 32.500 0.120 0.000 0.921 2 K HN 0.186 nan 8.250 nan 0.000 0.472 3 K N 3.328 123.742 120.400 0.023 0.000 2.144 3 K HA 0.200 4.482 4.320 -0.063 0.000 0.270 3 K C -0.936 175.613 176.600 -0.085 0.000 1.005 3 K CA -0.401 55.919 56.287 0.054 0.000 0.932 3 K CB 0.810 33.288 32.500 -0.037 0.000 1.021 3 K HN 0.401 nan 8.250 nan 0.000 0.462 4 Y N -0.077 120.210 120.300 -0.022 0.000 2.477 4 Y HA 0.380 4.896 4.550 -0.056 0.000 0.347 4 Y C -0.574 175.412 175.900 0.144 0.000 0.981 4 Y CA -1.054 56.992 58.100 -0.091 0.000 1.033 4 Y CB 2.195 40.259 38.460 -0.659 0.000 1.245 4 Y HN 0.227 nan 8.280 nan 0.000 0.455 5 V N 3.235 123.243 119.914 0.156 0.000 2.555 5 V HA 0.397 4.480 4.120 -0.063 0.000 0.302 5 V C -0.591 175.331 176.094 -0.286 0.000 1.038 5 V CA -0.967 61.342 62.300 0.015 0.000 0.887 5 V CB 1.303 33.092 31.823 -0.057 0.000 0.991 5 V HN 0.998 nan 8.190 nan 0.000 0.434 6 C N 5.742 124.672 119.300 -0.617 0.000 2.651 6 C HA 0.306 4.728 4.460 -0.063 0.000 0.410 6 C C 1.973 176.730 174.990 -0.388 0.000 1.372 6 C CA 0.470 58.868 59.018 -1.033 0.000 1.707 6 C CB -0.087 27.169 27.740 -0.807 0.000 2.501 6 C HN 1.078 nan 8.230 nan 0.000 0.598 7 T N 2.678 117.065 114.554 -0.278 0.000 3.169 7 T HA 0.019 4.331 4.350 -0.063 0.000 0.250 7 T C 1.155 175.807 174.700 -0.081 0.000 1.111 7 T CA 0.737 62.766 62.100 -0.118 0.000 1.010 7 T CB -0.133 68.704 68.868 -0.051 0.000 0.984 7 T HN 0.581 nan 8.240 nan 0.000 0.537 8 V N 1.009 120.864 119.914 -0.100 0.000 2.403 8 V HA 0.037 4.119 4.120 -0.063 0.000 0.239 8 V C 2.830 178.896 176.094 -0.046 0.000 1.041 8 V CA 1.156 63.424 62.300 -0.053 0.000 1.051 8 V CB -0.069 31.732 31.823 -0.037 0.000 0.704 8 V HN 0.890 nan 8.190 nan 0.000 0.472 9 C N -1.016 118.250 119.300 -0.056 0.000 3.559 9 C HA 0.693 5.115 4.460 -0.063 0.000 0.314 9 C C 1.873 176.866 174.990 0.004 0.000 1.419 9 C CA 0.090 59.099 59.018 -0.015 0.000 1.775 9 C CB 0.222 27.965 27.740 0.004 0.000 2.430 9 C HN 0.935 nan 8.230 nan 0.000 0.686 10 G N 0.423 109.209 108.800 -0.024 0.000 2.199 10 G HA2 -0.313 3.609 3.960 -0.063 0.000 0.254 10 G HA3 -0.313 3.609 3.960 -0.063 0.000 0.254 10 G C -0.031 174.896 174.900 0.045 0.000 0.982 10 G CA 0.364 45.459 45.100 -0.008 0.000 0.632 10 G HN 1.126 nan 8.290 nan 0.000 0.529 11 Y N 2.024 122.314 120.300 -0.017 0.000 2.805 11 Y HA 0.410 4.933 4.550 -0.045 0.000 0.337 11 Y C 0.511 176.497 175.900 0.143 0.000 1.252 11 Y CA 0.864 59.014 58.100 0.084 0.000 1.515 11 Y CB 0.532 39.080 38.460 0.147 0.000 1.305 11 Y HN 0.297 nan 8.280 nan 0.000 0.600 12 E N 5.728 125.603 120.200 -0.542 0.000 2.145 12 E HA 0.117 4.430 4.350 -0.063 0.000 0.270 12 E C -1.862 174.375 176.600 -0.605 0.000 0.906 12 E CA -1.002 55.184 56.400 -0.356 0.000 0.761 12 E CB 0.704 30.284 29.700 -0.200 0.000 1.116 12 E HN 0.681 nan 8.360 nan 0.000 0.408 13 Y N 3.920 124.183 120.300 -0.062 0.000 2.359 13 Y HA 0.165 4.668 4.550 -0.079 0.000 0.334 13 Y C -0.650 175.303 175.900 0.089 0.000 1.058 13 Y CA -0.233 57.969 58.100 0.170 0.000 1.244 13 Y CB 0.748 39.474 38.460 0.444 0.000 1.187 13 Y HN 0.383 nan 8.280 nan 0.000 0.510 14 D N 8.647 128.628 120.400 -0.698 0.000 2.440 14 D HA 0.329 4.931 4.640 -0.063 0.000 0.239 14 D C -2.247 173.672 176.300 -0.635 0.000 1.084 14 D CA -2.694 51.036 54.000 -0.450 0.000 0.843 14 D CB 2.076 42.719 40.800 -0.261 0.000 1.097 14 D HN 0.286 nan 8.370 nan 0.000 0.531 15 P HA -0.083 nan 4.420 nan 0.000 0.218 15 P C 0.984 178.225 177.300 -0.098 0.000 1.148 15 P CA 1.061 64.083 63.100 -0.131 0.000 0.822 15 P CB 0.241 31.987 31.700 0.078 0.000 0.784 16 A N -0.421 122.343 122.820 -0.094 0.000 2.067 16 A HA -0.172 4.110 4.320 -0.063 0.000 0.219 16 A C 1.949 179.501 177.584 -0.054 0.000 1.158 16 A CA 1.468 53.473 52.037 -0.054 0.000 0.661 16 A CB -0.812 18.162 19.000 -0.043 0.000 0.801 16 A HN 0.222 nan 8.150 nan 0.000 0.452 17 E N -1.706 118.438 120.200 -0.094 0.000 2.372 17 E HA 0.342 4.654 4.350 -0.063 0.000 0.201 17 E C 1.274 177.855 176.600 -0.033 0.000 0.938 17 E CA 0.155 56.520 56.400 -0.059 0.000 0.944 17 E CB 0.163 29.828 29.700 -0.060 0.000 0.937 17 E HN 0.622 nan 8.360 nan 0.000 0.495 18 G N 2.113 110.860 108.800 -0.089 0.000 2.575 18 G HA2 -0.318 3.605 3.960 -0.063 0.000 0.267 18 G HA3 -0.318 3.605 3.960 -0.063 0.000 0.267 18 G C -0.371 174.647 174.900 0.196 0.000 1.264 18 G CA 0.254 45.402 45.100 0.080 0.000 0.935 18 G HN 0.306 nan 8.290 nan 0.000 0.568 19 D N -0.236 120.327 120.400 0.273 0.000 2.823 19 D HA 0.504 5.106 4.640 -0.063 0.000 0.255 19 D C -1.288 175.149 176.300 0.229 0.000 1.257 19 D CA -0.818 53.384 54.000 0.337 0.000 0.803 19 D CB 0.918 42.076 40.800 0.597 0.000 1.384 19 D HN 0.064 nan 8.370 nan 0.000 0.541 20 P HA -0.124 nan 4.420 nan 0.000 0.216 20 P C 1.021 178.382 177.300 0.101 0.000 1.153 20 P CA 1.138 64.303 63.100 0.109 0.000 0.858 20 P CB 0.154 31.901 31.700 0.079 0.000 0.789 21 D N -2.048 118.413 120.400 0.101 0.000 2.378 21 D HA -0.089 4.513 4.640 -0.063 0.000 0.227 21 D C 0.642 176.988 176.300 0.077 0.000 1.012 21 D CA 0.636 54.680 54.000 0.072 0.000 0.905 21 D CB -0.966 39.867 40.800 0.054 0.000 0.895 21 D HN 0.128 nan 8.370 nan 0.000 0.532 22 N N 0.071 118.845 118.700 0.125 0.000 2.234 22 N HA 0.211 4.913 4.740 -0.063 0.000 0.227 22 N C 0.870 176.468 175.510 0.146 0.000 1.151 22 N CA 0.486 53.619 53.050 0.138 0.000 0.865 22 N CB 1.018 39.615 38.487 0.184 0.000 1.066 22 N HN 0.354 nan 8.380 nan 0.000 0.515 23 G N 0.558 109.422 108.800 0.106 0.000 2.198 23 G HA2 -0.241 3.681 3.960 -0.063 0.000 0.257 23 G HA3 -0.241 3.681 3.960 -0.063 0.000 0.257 23 G C -0.294 174.646 174.900 0.066 0.000 1.042 23 G CA 0.067 45.212 45.100 0.075 0.000 0.791 23 G HN 0.174 nan 8.290 nan 0.000 0.502 24 V N 1.723 121.694 119.914 0.095 0.000 2.304 24 V HA 0.391 4.473 4.120 -0.063 0.000 0.278 24 V C 0.812 176.954 176.094 0.081 0.000 1.018 24 V CA -0.499 61.843 62.300 0.068 0.000 0.814 24 V CB 1.291 33.158 31.823 0.072 0.000 1.021 24 V HN 0.641 nan 8.190 nan 0.000 0.440 25 K N 4.953 125.383 120.400 0.050 0.000 2.180 25 K HA 0.473 4.756 4.320 -0.063 0.000 0.251 25 K C -2.704 173.927 176.600 0.051 0.000 1.014 25 K CA -1.603 54.712 56.287 0.047 0.000 0.913 25 K CB 0.200 32.718 32.500 0.029 0.000 1.008 25 K HN 0.249 nan 8.250 nan 0.000 0.490 26 P HA 0.006 nan 4.420 nan 0.000 0.265 26 P C 0.385 177.699 177.300 0.024 0.000 1.193 26 P CA 0.979 64.096 63.100 0.027 0.000 0.765 26 P CB 0.668 32.378 31.700 0.017 0.000 0.823 27 G N 1.237 110.051 108.800 0.023 0.000 2.179 27 G HA2 -0.186 3.736 3.960 -0.063 0.000 0.220 27 G HA3 -0.186 3.736 3.960 -0.063 0.000 0.220 27 G C 0.171 175.096 174.900 0.041 0.000 0.990 27 G CA -0.186 44.928 45.100 0.024 0.000 0.646 27 G HN 0.577 nan 8.290 nan 0.000 0.517 28 T N 2.432 117.024 114.554 0.063 0.000 2.794 28 T HA 0.526 4.838 4.350 -0.063 0.000 0.296 28 T C 0.942 175.714 174.700 0.120 0.000 0.949 28 T CA 0.518 62.652 62.100 0.056 0.000 1.101 28 T CB 1.346 70.231 68.868 0.028 0.000 0.905 28 T HN 1.180 nan 8.240 nan 0.000 0.516 29 S N 3.190 118.928 115.700 0.063 0.000 2.579 29 S HA 0.141 4.573 4.470 -0.063 0.000 0.275 29 S C 1.083 175.675 174.600 -0.013 0.000 1.345 29 S CA -0.741 57.517 58.200 0.097 0.000 1.031 29 S CB 0.086 63.313 63.200 0.046 0.000 0.892 29 S HN 0.631 nan 8.310 nan 0.000 0.529 30 F N 1.450 121.305 119.950 -0.160 0.000 2.202 30 F HA -0.118 4.394 4.527 -0.025 0.000 0.301 30 F C 1.838 177.303 175.800 -0.560 0.000 1.082 30 F CA 1.897 59.545 58.000 -0.586 0.000 1.313 30 F CB -0.160 38.409 39.000 -0.719 0.000 1.024 30 F HN 0.644 nan 8.300 nan 0.000 0.495 31 D N -0.088 120.154 120.400 -0.264 0.000 2.269 31 D HA -0.127 4.476 4.640 -0.063 0.000 0.208 31 D C 1.037 177.136 176.300 -0.335 0.000 0.963 31 D CA 0.990 54.815 54.000 -0.291 0.000 0.864 31 D CB -0.280 40.459 40.800 -0.102 0.000 0.936 31 D HN 0.392 nan 8.370 nan 0.000 0.505 32 D N 0.410 120.628 120.400 -0.302 0.000 2.336 32 D HA 0.086 4.688 4.640 -0.063 0.000 0.228 32 D C 0.681 176.762 176.300 -0.365 0.000 1.120 32 D CA -0.057 53.784 54.000 -0.265 0.000 0.839 32 D CB 0.393 41.099 40.800 -0.158 0.000 0.932 32 D HN 0.209 nan 8.370 nan 0.000 0.509 33 L N 1.376 122.237 121.223 -0.603 0.000 2.467 33 L HA 0.153 4.455 4.340 -0.063 0.000 0.270 33 L C -1.757 174.864 176.870 -0.415 0.000 1.205 33 L CA -1.452 52.976 54.840 -0.687 0.000 0.828 33 L CB -0.143 41.176 42.059 -1.233 0.000 1.101 33 L HN -0.236 nan 8.230 nan 0.000 0.479 34 P HA -0.028 nan 4.420 nan 0.000 0.267 34 P C 0.069 177.304 177.300 -0.108 0.000 1.200 34 P CA -0.008 63.016 63.100 -0.127 0.000 0.772 34 P CB 0.734 32.415 31.700 -0.032 0.000 0.855 35 A N 3.031 125.798 122.820 -0.088 0.000 1.978 35 A HA -0.211 4.071 4.320 -0.063 0.000 0.220 35 A C 1.431 178.998 177.584 -0.028 0.000 1.170 35 A CA 2.105 54.098 52.037 -0.073 0.000 0.636 35 A CB -1.093 17.872 19.000 -0.058 0.000 0.810 35 A HN 0.674 nan 8.150 nan 0.000 0.448 36 D N -2.935 117.465 120.400 0.001 0.000 2.339 36 D HA 0.011 4.613 4.640 -0.063 0.000 0.217 36 D C 0.419 176.753 176.300 0.057 0.000 1.050 36 D CA -0.461 53.548 54.000 0.015 0.000 0.856 36 D CB -0.641 40.160 40.800 0.001 0.000 0.922 36 D HN 0.604 nan 8.370 nan 0.000 0.518 37 W N 1.841 123.052 121.300 -0.149 0.000 2.181 37 W HA 0.348 4.958 4.660 -0.084 0.000 0.335 37 W C -0.121 176.313 176.519 -0.143 0.000 1.310 37 W CA -0.232 57.018 57.345 -0.158 0.000 1.226 37 W CB 0.777 30.093 29.460 -0.241 0.000 1.155 37 W HN -0.078 nan 8.180 nan 0.000 0.565 38 V N 3.975 123.522 119.914 -0.611 0.000 3.102 38 V HA 0.433 4.516 4.120 -0.063 0.000 0.312 38 V C -0.336 175.047 176.094 -1.186 0.000 1.135 38 V CA -1.911 60.062 62.300 -0.547 0.000 1.022 38 V CB 0.644 32.308 31.823 -0.265 0.000 1.056 38 V HN 0.798 nan 8.190 nan 0.000 0.436 39 C N 4.701 123.716 119.300 -0.476 0.000 2.523 39 C HA 0.305 4.728 4.460 -0.063 0.000 0.406 39 C C -0.425 174.239 174.990 -0.543 0.000 1.449 39 C CA 0.190 59.007 59.018 -0.335 0.000 1.588 39 C CB 0.178 28.009 27.740 0.152 0.000 2.514 39 C HN 0.903 nan 8.230 nan 0.000 0.606 40 P HA -0.007 nan 4.420 nan 0.000 0.236 40 P C 1.211 178.314 177.300 -0.329 0.000 1.177 40 P CA 0.951 63.766 63.100 -0.475 0.000 0.773 40 P CB 0.069 31.546 31.700 -0.372 0.000 0.878 41 V N 0.044 119.744 119.914 -0.357 0.000 2.575 41 V HA -0.075 4.008 4.120 -0.063 0.000 0.242 41 V C 2.498 178.528 176.094 -0.108 0.000 1.045 41 V CA 1.953 64.156 62.300 -0.162 0.000 1.065 41 V CB -0.579 31.197 31.823 -0.079 0.000 0.717 41 V HN 0.292 nan 8.190 nan 0.000 0.467 42 C N -1.405 117.830 119.300 -0.107 0.000 3.580 42 C HA 0.693 5.115 4.460 -0.063 0.000 0.337 42 C C 1.850 176.798 174.990 -0.069 0.000 1.412 42 C CA 0.127 59.105 59.018 -0.066 0.000 1.797 42 C CB 0.312 28.030 27.740 -0.036 0.000 2.470 42 C HN 0.825 nan 8.230 nan 0.000 0.691 43 G N 1.172 109.911 108.800 -0.101 0.000 2.175 43 G HA2 0.127 4.049 3.960 -0.063 0.000 0.244 43 G HA3 0.127 4.049 3.960 -0.063 0.000 0.244 43 G C 0.318 175.196 174.900 -0.036 0.000 0.982 43 G CA 0.239 45.284 45.100 -0.092 0.000 0.641 43 G HN 1.552 nan 8.290 nan 0.000 0.527 44 A N 1.368 124.200 122.820 0.021 0.000 2.386 44 A HA 0.684 4.966 4.320 -0.063 0.000 0.248 44 A C -1.017 176.682 177.584 0.193 0.000 1.082 44 A CA -0.296 51.799 52.037 0.097 0.000 0.789 44 A CB 0.354 19.410 19.000 0.093 0.000 1.025 44 A HN 0.299 nan 8.150 nan 0.000 0.490 45 P HA 0.185 nan 4.420 nan 0.000 0.274 45 P C -0.062 177.469 177.300 0.384 0.000 1.246 45 P CA -0.270 62.956 63.100 0.209 0.000 0.795 45 P CB 0.734 32.517 31.700 0.137 0.000 1.006 46 K N 0.372 120.937 120.400 0.274 0.000 2.211 46 K HA -0.073 4.210 4.320 -0.063 0.000 0.203 46 K C 1.972 178.811 176.600 0.399 0.000 1.050 46 K CA 1.713 58.158 56.287 0.263 0.000 0.945 46 K CB -0.384 32.072 32.500 -0.073 0.000 0.732 46 K HN 0.526 nan 8.250 nan 0.000 0.451 47 S N 0.855 116.718 115.700 0.272 0.000 2.507 47 S HA -0.100 4.332 4.470 -0.063 0.000 0.235 47 S C 1.168 175.930 174.600 0.270 0.000 0.988 47 S CA 0.832 59.172 58.200 0.233 0.000 0.944 47 S CB -0.071 63.215 63.200 0.142 0.000 0.762 47 S HN 0.282 nan 8.310 nan 0.000 0.526 48 E N -0.037 120.378 120.200 0.358 0.000 2.496 48 E HA 0.303 4.615 4.350 -0.063 0.000 0.200 48 E C -1.053 175.715 176.600 0.280 0.000 1.016 48 E CA -0.402 56.158 56.400 0.266 0.000 0.962 48 E CB 0.283 30.084 29.700 0.168 0.000 1.071 48 E HN 0.450 nan 8.360 nan 0.000 0.457 49 F N 1.941 122.026 119.950 0.224 0.000 2.399 49 F HA 0.253 4.764 4.527 -0.025 0.000 0.328 49 F C 0.743 176.640 175.800 0.162 0.000 1.084 49 F CA -0.949 57.177 58.000 0.209 0.000 1.053 49 F CB 1.065 40.232 39.000 0.278 0.000 1.209 49 F HN -0.092 nan 8.300 nan 0.000 0.502 50 E N 0.989 121.333 120.200 0.241 0.000 2.312 50 E HA 0.780 5.092 4.350 -0.063 0.000 0.267 50 E C -1.470 175.049 176.600 -0.134 0.000 0.894 50 E CA -1.511 54.952 56.400 0.104 0.000 0.773 50 E CB 1.860 31.573 29.700 0.022 0.000 1.241 50 E HN 0.636 nan 8.360 nan 0.000 0.432 51 A N 1.348 123.942 122.820 -0.377 0.000 2.511 51 A HA 0.514 4.797 4.320 -0.063 0.000 0.242 51 A C -0.059 177.273 177.584 -0.421 0.000 1.069 51 A CA 0.472 52.016 52.037 -0.821 0.000 0.763 51 A CB 0.081 18.732 19.000 -0.581 0.000 1.001 51 A HN 0.753 nan 8.150 nan 0.000 0.498 52 A N 0.000 122.565 122.820 -0.426 0.000 2.254 52 A HA 0.000 4.282 4.320 -0.063 0.000 0.244 52 A CA 0.000 51.904 52.037 -0.221 0.000 0.836 52 A CB 0.000 18.906 19.000 -0.156 0.000 0.831 52 A HN 0.000 nan 8.150 nan 0.000 0.486