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 3ovo_1_A DATA FIRST_RESID 1 DATA SEQUENCE LAAVSVDcSE YPKPAcPKDY RPVcGSDNKT YSNKcNFcNA VVESNGTLTL DATA SEQUENCE NHFGKc 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 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.870 176.870 0.001 0.000 1.165 1 L CA 0.000 54.841 54.840 0.002 0.000 0.813 1 L CB 0.000 42.060 42.059 0.001 0.000 0.961 2 A N 0.696 123.515 122.820 -0.000 0.000 2.320 2 A HA 0.694 5.732 4.320 1.197 0.000 0.287 2 A C 1.111 178.692 177.584 -0.004 0.000 1.181 2 A CA 0.288 52.321 52.037 -0.007 0.000 0.831 2 A CB 1.023 20.016 19.000 -0.012 0.000 1.102 2 A HN 0.611 nan 8.150 nan 0.000 0.513 3 A N 2.663 125.479 122.820 -0.007 0.000 2.015 3 A HA 0.329 5.367 4.320 1.197 0.000 0.219 3 A C 1.024 178.615 177.584 0.010 0.000 1.163 3 A CA 1.840 53.880 52.037 0.005 0.000 0.646 3 A CB -0.647 18.358 19.000 0.009 0.000 0.806 3 A HN 1.869 nan 8.150 nan 0.000 0.448 4 V N -4.053 115.850 119.914 -0.019 0.000 3.181 4 V HA 0.847 5.685 4.120 1.197 0.000 0.308 4 V C -0.601 175.449 176.094 -0.073 0.000 1.214 4 V CA -0.218 62.072 62.300 -0.016 0.000 1.053 4 V CB 1.506 33.292 31.823 -0.063 0.000 1.069 4 V HN 0.851 nan 8.190 nan 0.000 0.441 5 S N 0.049 115.730 115.700 -0.032 0.000 2.611 5 S HA 0.943 6.131 4.470 1.197 0.000 0.268 5 S C -0.858 173.764 174.600 0.037 0.000 1.156 5 S CA -0.151 58.030 58.200 -0.032 0.000 0.817 5 S CB 1.344 64.558 63.200 0.023 0.000 1.122 5 S HN 2.448 nan 8.310 nan 0.000 0.466 6 V N -1.704 118.239 119.914 0.048 0.000 3.160 6 V HA 0.800 5.638 4.120 1.197 0.000 0.310 6 V C -1.334 174.816 176.094 0.093 0.000 1.181 6 V CA -0.903 61.461 62.300 0.106 0.000 1.047 6 V CB 1.645 33.531 31.823 0.106 0.000 1.068 6 V HN 1.018 nan 8.190 nan 0.000 0.441 7 D N 0.846 121.305 120.400 0.099 0.000 2.365 7 D HA 0.363 5.721 4.640 1.197 0.000 0.237 7 D C 0.370 176.738 176.300 0.115 0.000 1.190 7 D CA -0.057 54.000 54.000 0.095 0.000 0.867 7 D CB 0.641 41.499 40.800 0.095 0.000 1.050 7 D HN 0.729 nan 8.370 nan 0.000 0.491 8 c N 2.815 121.462 118.600 0.078 0.000 2.614 8 c HA 0.097 5.385 4.570 1.197 0.000 0.299 8 c C 2.059 176.285 174.090 0.226 0.000 1.293 8 c CA -0.175 56.202 56.329 0.080 0.000 1.713 8 c CB -1.623 40.812 42.510 -0.124 0.000 1.890 8 c HN 0.668 nan 8.230 nan 0.000 0.602 9 S N 1.146 116.947 115.700 0.168 0.000 2.474 9 S HA -0.104 5.084 4.470 1.197 0.000 0.235 9 S C 0.975 175.638 174.600 0.105 0.000 0.997 9 S CA 0.942 59.209 58.200 0.112 0.000 0.949 9 S CB -0.291 62.947 63.200 0.062 0.000 0.766 9 S HN 0.764 nan 8.310 nan 0.000 0.517 10 E N 0.162 120.439 120.200 0.129 0.000 2.423 10 E HA 0.226 5.294 4.350 1.197 0.000 0.198 10 E C -1.057 175.406 176.600 -0.229 0.000 1.038 10 E CA -0.257 56.108 56.400 -0.058 0.000 1.011 10 E CB 0.194 29.813 29.700 -0.134 0.000 1.118 10 E HN 0.535 nan 8.360 nan 0.000 0.451 11 Y N 1.359 121.647 120.300 -0.018 0.000 2.453 11 Y HA 0.299 5.631 4.550 1.304 0.000 0.326 11 Y C -1.803 174.078 175.900 -0.032 0.000 1.186 11 Y CA -2.464 55.620 58.100 -0.028 0.000 1.200 11 Y CB 0.534 38.967 38.460 -0.046 0.000 1.247 11 Y HN 0.012 nan 8.280 nan 0.000 0.482 12 P HA 0.344 nan 4.420 nan 0.000 0.279 12 P C -1.661 175.628 177.300 -0.018 0.000 1.252 12 P CA -0.817 62.362 63.100 0.131 0.000 0.811 12 P CB 1.098 32.838 31.700 0.066 0.000 1.035 13 K N 1.688 122.096 120.400 0.013 0.000 2.397 13 K HA 0.323 5.361 4.320 1.197 0.000 0.253 13 K C -1.897 174.706 176.600 0.005 0.000 0.932 13 K CA -1.598 54.636 56.287 -0.088 0.000 0.795 13 K CB 1.924 34.284 32.500 -0.233 0.000 1.159 13 K HN 0.208 nan 8.250 nan 0.000 0.424 14 P HA -0.091 nan 4.420 nan 0.000 0.226 14 P C -0.406 176.909 177.300 0.025 0.000 1.153 14 P CA 0.676 63.783 63.100 0.012 0.000 0.777 14 P CB 0.363 32.063 31.700 0.001 0.000 0.794 15 A N -0.984 121.851 122.820 0.024 0.000 2.435 15 A HA 0.652 5.691 4.320 1.197 0.000 0.304 15 A C -1.061 176.562 177.584 0.065 0.000 1.064 15 A CA -0.425 51.636 52.037 0.039 0.000 0.727 15 A CB 1.272 20.287 19.000 0.026 0.000 1.284 15 A HN 0.124 nan 8.150 nan 0.000 0.415 16 c N 2.246 120.892 118.600 0.077 0.000 2.701 16 c HA 0.685 5.973 4.570 1.197 0.000 0.336 16 c C -2.233 171.901 174.090 0.074 0.000 1.123 16 c CA -0.963 55.421 56.329 0.092 0.000 1.326 16 c CB 0.869 43.450 42.510 0.120 0.000 1.833 16 c HN 0.887 nan 8.230 nan 0.000 0.473 17 P HA 0.159 nan 4.420 nan 0.000 0.271 17 P C 0.383 177.718 177.300 0.057 0.000 1.244 17 P CA -0.254 62.880 63.100 0.056 0.000 0.793 17 P CB 0.690 32.422 31.700 0.053 0.000 0.984 18 K N 0.253 120.681 120.400 0.045 0.000 2.611 18 K HA -0.045 4.994 4.320 1.197 0.000 0.193 18 K C 0.115 176.740 176.600 0.042 0.000 1.026 18 K CA 0.055 56.366 56.287 0.040 0.000 1.063 18 K CB -0.235 32.282 32.500 0.029 0.000 0.839 18 K HN 0.362 nan 8.250 nan 0.000 0.505 19 D N 0.567 121.016 120.400 0.082 0.000 2.449 19 D HA -0.180 5.178 4.640 1.197 0.000 0.236 19 D C -0.815 175.557 176.300 0.120 0.000 1.149 19 D CA 0.628 54.683 54.000 0.091 0.000 0.878 19 D CB 0.432 41.264 40.800 0.053 0.000 1.198 19 D HN 0.136 nan 8.370 nan 0.000 0.446 20 Y N 3.031 123.353 120.300 0.038 0.000 2.477 20 Y HA 0.229 5.507 4.550 1.212 0.000 0.349 20 Y C -0.141 175.786 175.900 0.044 0.000 0.977 20 Y CA -0.286 57.839 58.100 0.041 0.000 1.214 20 Y CB 0.202 38.681 38.460 0.031 0.000 1.124 20 Y HN 0.213 nan 8.280 nan 0.000 0.521 21 R N 6.922 127.051 120.500 -0.618 0.000 2.754 21 R HA 0.229 5.287 4.340 1.197 0.000 0.255 21 R C -2.892 173.246 176.300 -0.269 0.000 1.723 21 R CA -1.716 54.173 56.100 -0.352 0.000 1.596 21 R CB 0.733 30.958 30.300 -0.124 0.000 1.424 21 R HN 0.442 nan 8.270 nan 0.000 0.662 22 P HA 0.030 nan 4.420 nan 0.000 0.269 22 P C -0.257 177.006 177.300 -0.062 0.000 1.209 22 P CA -0.152 62.831 63.100 -0.194 0.000 0.776 22 P CB 1.017 32.626 31.700 -0.153 0.000 0.876 23 V N -0.189 119.690 119.914 -0.057 0.000 2.925 23 V HA 0.543 5.381 4.120 1.197 0.000 0.311 23 V C -0.949 175.044 176.094 -0.168 0.000 1.104 23 V CA -0.993 61.211 62.300 -0.160 0.000 0.954 23 V CB 1.708 33.321 31.823 -0.351 0.000 1.022 23 V HN 0.750 nan 8.190 nan 0.000 0.427 24 c N 4.045 122.435 118.600 -0.349 0.000 2.264 24 c HA 0.854 6.142 4.570 1.197 0.000 0.324 24 c C 1.141 175.060 174.090 -0.285 0.000 1.267 24 c CA 0.499 56.628 56.329 -0.333 0.000 1.618 24 c CB -0.447 41.611 42.510 -0.753 0.000 2.278 24 c HN 1.515 nan 8.230 nan 0.000 0.499 25 G N 3.869 112.696 108.800 0.045 0.000 2.667 25 G HA2 0.306 4.984 3.960 1.197 0.000 0.250 25 G HA3 0.306 4.984 3.960 1.197 0.000 0.250 25 G C 1.028 175.957 174.900 0.048 0.000 1.212 25 G CA 0.368 45.569 45.100 0.168 0.000 0.874 25 G HN 1.316 nan 8.290 nan 0.000 0.561 26 S N -0.622 115.121 115.700 0.071 0.000 2.500 26 S HA -0.138 5.050 4.470 1.197 0.000 0.239 26 S C 1.347 175.978 174.600 0.051 0.000 0.989 26 S CA 1.471 59.694 58.200 0.038 0.000 0.951 26 S CB -0.096 63.123 63.200 0.032 0.000 0.759 26 S HN 0.678 nan 8.310 nan 0.000 0.523 27 D N 0.580 121.037 120.400 0.094 0.000 2.340 27 D HA 0.068 5.426 4.640 1.197 0.000 0.220 27 D C 0.203 176.534 176.300 0.053 0.000 1.039 27 D CA -0.134 53.912 54.000 0.078 0.000 0.866 27 D CB -0.839 40.026 40.800 0.108 0.000 0.913 27 D HN 0.228 nan 8.370 nan 0.000 0.523 28 N N -0.003 118.721 118.700 0.040 0.000 2.782 28 N HA -0.192 5.266 4.740 1.197 0.000 0.251 28 N C -0.355 175.145 175.510 -0.016 0.000 1.101 28 N CA 0.737 53.791 53.050 0.007 0.000 0.764 28 N CB -1.266 37.226 38.487 0.009 0.000 1.122 28 N HN 0.549 nan 8.380 nan 0.000 0.561 29 K N 0.532 120.929 120.400 -0.004 0.000 2.130 29 K HA 0.365 5.403 4.320 1.197 0.000 0.268 29 K C -0.517 175.959 176.600 -0.206 0.000 0.983 29 K CA -0.247 55.946 56.287 -0.157 0.000 0.893 29 K CB 0.787 33.094 32.500 -0.322 0.000 1.066 29 K HN -0.075 nan 8.250 nan 0.000 0.450 30 T N 4.070 118.481 114.554 -0.238 0.000 2.739 30 T HA 0.187 5.255 4.350 1.197 0.000 0.298 30 T C -0.825 173.704 174.700 -0.284 0.000 0.929 30 T CA -0.180 61.819 62.100 -0.167 0.000 1.014 30 T CB -0.280 68.553 68.868 -0.060 0.000 0.914 30 T HN 0.307 nan 8.240 nan 0.000 0.509 31 Y N 1.850 122.158 120.300 0.013 0.000 2.316 31 Y HA 0.216 5.656 4.550 1.484 0.000 0.331 31 Y C 1.951 177.860 175.900 0.015 0.000 1.083 31 Y CA -0.704 57.425 58.100 0.047 0.000 1.206 31 Y CB 1.042 39.577 38.460 0.124 0.000 1.195 31 Y HN 0.733 nan 8.280 nan 0.000 0.497 32 S N 1.112 116.900 115.700 0.147 0.000 2.447 32 S HA -0.090 5.098 4.470 1.197 0.000 0.233 32 S C 0.268 174.849 174.600 -0.033 0.000 1.006 32 S CA 1.187 59.439 58.200 0.087 0.000 0.957 32 S CB -0.537 62.779 63.200 0.192 0.000 0.773 32 S HN 0.866 nan 8.310 nan 0.000 0.507 33 N N -0.365 118.372 118.700 0.062 0.000 3.179 33 N HA 0.224 5.682 4.740 1.197 0.000 0.250 33 N C -0.108 175.458 175.510 0.093 0.000 1.507 33 N CA -0.866 52.208 53.050 0.039 0.000 0.883 33 N CB 0.649 39.156 38.487 0.034 0.000 1.435 33 N HN -0.094 nan 8.380 nan 0.000 0.532 34 K N -0.617 119.830 120.400 0.078 0.000 2.148 34 K HA -0.074 4.964 4.320 1.197 0.000 0.204 34 K C 1.422 178.046 176.600 0.040 0.000 1.050 34 K CA 1.388 57.726 56.287 0.086 0.000 0.942 34 K CB -0.345 32.209 32.500 0.090 0.000 0.724 34 K HN 0.572 nan 8.250 nan 0.000 0.446 35 c N 1.347 119.999 118.600 0.087 0.000 2.446 35 c HA -0.022 5.266 4.570 1.197 0.000 0.277 35 c C 2.055 176.172 174.090 0.046 0.000 1.275 35 c CA 1.121 57.522 56.329 0.120 0.000 1.727 35 c CB -1.247 41.405 42.510 0.237 0.000 2.010 35 c HN 0.567 nan 8.230 nan 0.000 0.486 36 N N -0.186 118.572 118.700 0.096 0.000 2.120 36 N HA -0.142 5.317 4.740 1.197 0.000 0.188 36 N C 1.549 177.055 175.510 -0.007 0.000 1.024 36 N CA 1.837 54.956 53.050 0.115 0.000 0.852 36 N CB -0.432 38.188 38.487 0.221 0.000 1.003 36 N HN 0.614 nan 8.380 nan 0.000 0.424 37 F N 1.309 121.143 119.950 -0.193 0.000 2.102 37 F HA -0.154 4.111 4.527 -0.436 0.000 0.298 37 F C 2.020 177.522 175.800 -0.497 0.000 1.105 37 F CA 0.997 58.674 58.000 -0.538 0.000 1.239 37 F CB -0.628 38.145 39.000 -0.377 0.000 0.991 37 F HN 0.055 nan 8.300 nan 0.000 0.474 38 c N 0.654 118.888 118.600 -0.610 0.000 2.435 38 c HA -0.148 5.140 4.570 1.197 0.000 0.279 38 c C 2.551 176.270 174.090 -0.619 0.000 1.321 38 c CA 1.506 57.333 56.329 -0.837 0.000 1.752 38 c CB -1.902 39.750 42.510 -1.430 0.000 1.959 38 c HN 0.571 nan 8.230 nan 0.000 0.500 39 N N 0.769 119.241 118.700 -0.380 0.000 2.244 39 N HA -0.075 5.383 4.740 1.197 0.000 0.183 39 N C 1.862 177.252 175.510 -0.199 0.000 1.016 39 N CA 1.090 54.068 53.050 -0.120 0.000 0.866 39 N CB -0.136 38.365 38.487 0.023 0.000 0.980 39 N HN 0.517 nan 8.380 nan 0.000 0.430 40 A N 0.662 123.284 122.820 -0.330 0.000 1.902 40 A HA -0.092 4.946 4.320 1.197 0.000 0.217 40 A C 2.343 179.663 177.584 -0.440 0.000 1.181 40 A CA 1.087 52.906 52.037 -0.364 0.000 0.623 40 A CB -0.732 17.939 19.000 -0.548 0.000 0.818 40 A HN 0.091 nan 8.150 nan 0.000 0.443 41 V N 0.303 119.821 119.914 -0.661 0.000 2.332 41 V HA -0.261 4.577 4.120 1.197 0.000 0.248 41 V C 2.776 178.704 176.094 -0.277 0.000 1.055 41 V CA 2.104 64.092 62.300 -0.520 0.000 1.038 41 V CB -0.979 30.474 31.823 -0.618 0.000 0.651 41 V HN 0.627 nan 8.190 nan 0.000 0.450 42 V N -1.037 118.744 119.914 -0.221 0.000 2.427 42 V HA -0.203 4.635 4.120 1.197 0.000 0.248 42 V C 2.128 178.169 176.094 -0.088 0.000 1.051 42 V CA 2.102 64.336 62.300 -0.111 0.000 1.048 42 V CB -0.825 30.971 31.823 -0.044 0.000 0.666 42 V HN 0.615 nan 8.190 nan 0.000 0.456 43 E N 1.739 121.881 120.200 -0.097 0.000 2.204 43 E HA -0.141 4.927 4.350 1.197 0.000 0.195 43 E C 2.238 178.800 176.600 -0.064 0.000 0.990 43 E CA 1.571 57.932 56.400 -0.065 0.000 0.821 43 E CB -0.231 29.441 29.700 -0.047 0.000 0.750 43 E HN 0.894 nan 8.360 nan 0.000 0.477 44 S N 0.333 115.978 115.700 -0.092 0.000 2.593 44 S HA -0.007 5.181 4.470 1.197 0.000 0.217 44 S C 0.597 175.159 174.600 -0.064 0.000 0.966 44 S CA -0.208 57.948 58.200 -0.073 0.000 0.914 44 S CB 0.087 63.233 63.200 -0.090 0.000 0.776 44 S HN 0.124 nan 8.310 nan 0.000 0.523 45 N N 1.432 120.092 118.700 -0.067 0.000 2.738 45 N HA -0.167 5.291 4.740 1.197 0.000 0.249 45 N C 0.792 176.269 175.510 -0.056 0.000 1.047 45 N CA 1.023 54.042 53.050 -0.052 0.000 0.707 45 N CB -1.734 36.732 38.487 -0.035 0.000 0.937 45 N HN 1.057 nan 8.380 nan 0.000 0.545 46 G N -1.988 106.764 108.800 -0.081 0.000 2.179 46 G HA2 -0.395 4.283 3.960 1.197 0.000 0.260 46 G HA3 -0.395 4.283 3.960 1.197 0.000 0.260 46 G C 1.084 175.942 174.900 -0.070 0.000 0.977 46 G CA 1.640 46.691 45.100 -0.081 0.000 0.641 46 G HN 0.918 nan 8.290 nan 0.000 0.533 47 T N -1.973 112.542 114.554 -0.064 0.000 2.867 47 T HA 0.283 5.351 4.350 1.197 0.000 0.268 47 T C 1.306 175.976 174.700 -0.049 0.000 1.057 47 T CA 1.222 63.295 62.100 -0.045 0.000 1.136 47 T CB 0.213 69.062 68.868 -0.031 0.000 0.874 47 T HN 0.923 nan 8.240 nan 0.000 0.466 48 L N 3.392 124.562 121.223 -0.089 0.000 2.380 48 L HA 0.512 5.571 4.340 1.197 0.000 0.273 48 L C 0.264 177.099 176.870 -0.058 0.000 1.138 48 L CA 0.267 55.054 54.840 -0.088 0.000 0.832 48 L CB 1.027 42.964 42.059 -0.203 0.000 1.124 48 L HN 0.540 nan 8.230 nan 0.000 0.454 49 T N 2.153 116.739 114.554 0.054 0.000 2.887 49 T HA 0.515 5.583 4.350 1.197 0.000 0.292 49 T C -0.686 174.138 174.700 0.206 0.000 1.087 49 T CA -0.964 61.214 62.100 0.130 0.000 1.009 49 T CB 1.037 69.928 68.868 0.038 0.000 1.203 49 T HN 0.501 nan 8.240 nan 0.000 0.518 50 L N 2.740 124.009 121.223 0.077 0.000 2.295 50 L HA 0.405 5.463 4.340 1.197 0.000 0.288 50 L C 1.282 178.003 176.870 -0.248 0.000 1.079 50 L CA -0.128 54.516 54.840 -0.327 0.000 0.830 50 L CB -0.614 41.121 42.059 -0.540 0.000 1.200 50 L HN 0.922 nan 8.230 nan 0.000 0.438 51 N N 2.822 121.382 118.700 -0.233 0.000 2.092 51 N HA -0.066 5.392 4.740 1.197 0.000 0.189 51 N C -0.423 175.018 175.510 -0.115 0.000 1.040 51 N CA 1.119 54.083 53.050 -0.143 0.000 0.845 51 N CB 0.173 38.587 38.487 -0.122 0.000 1.017 51 N HN 0.851 nan 8.380 nan 0.000 0.426 52 H N -3.505 115.426 119.070 -0.232 0.000 2.990 52 H HA 0.338 5.624 4.556 1.216 0.000 0.336 52 H C -1.342 173.756 175.328 -0.384 0.000 1.306 52 H CA -1.005 54.889 56.048 -0.256 0.000 1.118 52 H CB 0.072 29.779 29.762 -0.091 0.000 1.856 52 H HN -0.183 nan 8.280 nan 0.000 0.538 53 F N 1.264 121.257 119.950 0.073 0.000 2.506 53 F HA 0.412 5.662 4.527 1.205 0.000 0.351 53 F C 1.691 177.579 175.800 0.147 0.000 1.136 53 F CA 1.952 59.965 58.000 0.022 0.000 1.298 53 F CB 0.412 39.409 39.000 -0.005 0.000 1.145 53 F HN 1.146 nan 8.300 nan 0.000 0.593 54 G N 1.894 110.838 108.800 0.239 0.000 2.757 54 G HA2 -0.189 4.489 3.960 1.197 0.000 0.638 54 G HA3 -0.189 4.489 3.960 1.197 0.000 0.638 54 G C -0.619 174.342 174.900 0.101 0.000 1.344 54 G CA -0.587 44.609 45.100 0.160 0.000 0.855 54 G HN 0.959 nan 8.290 nan 0.000 0.537 55 K N -0.575 119.885 120.400 0.101 0.000 2.469 55 K HA 0.383 5.421 4.320 1.197 0.000 0.274 55 K C 0.971 177.654 176.600 0.138 0.000 0.983 55 K CA 0.072 56.409 56.287 0.083 0.000 0.974 55 K CB 0.069 32.622 32.500 0.088 0.000 0.913 55 K HN 0.691 nan 8.250 nan 0.000 0.493 56 c N 0.000 118.627 118.600 0.045 0.000 0.000 56 c HA 0.000 5.288 4.570 1.197 0.000 0.000 56 c CA 0.000 56.372 56.329 0.071 0.000 0.000 56 c CB 0.000 42.505 42.510 -0.008 0.000 0.000 56 c HN 0.000 nan 8.230 nan 0.000 0.000