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 1ovo_1_C 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 0.000 176.879 176.870 0.014 0.000 1.165 1 L CA 0.000 54.847 54.840 0.012 0.000 0.813 1 L CB 0.000 42.066 42.059 0.013 0.000 0.961 2 A N 1.157 123.987 122.820 0.015 0.000 2.317 2 A HA 1.014 5.334 4.320 -0.000 0.000 0.327 2 A C -0.146 177.453 177.584 0.025 0.000 1.178 2 A CA 0.179 52.227 52.037 0.019 0.000 0.817 2 A CB 1.243 20.252 19.000 0.016 0.000 1.189 2 A HN 1.651 nan 8.150 nan 0.000 0.489 3 A N 1.302 124.140 122.820 0.031 0.000 2.486 3 A HA 0.802 5.122 4.320 -0.000 0.000 0.289 3 A C -1.204 176.415 177.584 0.059 0.000 1.176 3 A CA -0.536 51.527 52.037 0.043 0.000 0.757 3 A CB 1.301 20.326 19.000 0.042 0.000 1.337 3 A HN 1.195 nan 8.150 nan 0.000 0.423 4 V N 1.584 121.550 119.914 0.088 0.000 2.448 4 V HA 0.685 4.805 4.120 -0.000 0.000 0.295 4 V C 0.055 176.266 176.094 0.194 0.000 1.025 4 V CA 0.432 62.819 62.300 0.146 0.000 0.859 4 V CB 1.306 33.238 31.823 0.182 0.000 0.988 4 V HN 1.360 nan 8.190 nan 0.000 0.431 5 S N 4.576 120.406 115.700 0.217 0.000 2.720 5 S HA 0.877 5.347 4.470 -0.000 0.000 0.287 5 S C -1.253 173.495 174.600 0.247 0.000 1.168 5 S CA -0.798 57.507 58.200 0.175 0.000 0.832 5 S CB 2.248 65.510 63.200 0.104 0.000 1.166 5 S HN 0.423 nan 8.310 nan 0.000 0.493 6 V N 1.399 121.416 119.914 0.170 0.000 2.686 6 V HA 0.497 4.617 4.120 -0.000 0.000 0.306 6 V C -1.223 174.951 176.094 0.134 0.000 1.065 6 V CA -0.663 61.746 62.300 0.181 0.000 0.894 6 V CB 1.763 33.687 31.823 0.169 0.000 1.004 6 V HN 0.999 nan 8.190 nan 0.000 0.424 7 D N 2.753 123.229 120.400 0.128 0.000 2.313 7 D HA 0.239 4.879 4.640 -0.000 0.000 0.239 7 D C -0.009 176.373 176.300 0.137 0.000 1.142 7 D CA -0.163 53.904 54.000 0.112 0.000 0.847 7 D CB 1.701 42.564 40.800 0.106 0.000 1.082 7 D HN 0.659 nan 8.370 nan 0.000 0.480 8 c N 2.869 121.532 118.600 0.104 0.000 2.668 8 c HA 0.133 4.703 4.570 -0.000 0.000 0.301 8 c C 2.217 176.437 174.090 0.218 0.000 1.351 8 c CA -0.398 56.009 56.329 0.131 0.000 1.757 8 c CB -1.267 41.201 42.510 -0.071 0.000 2.179 8 c HN 0.590 nan 8.230 nan 0.000 0.586 9 S N 1.537 117.334 115.700 0.161 0.000 2.383 9 S HA -0.179 4.291 4.470 -0.000 0.000 0.229 9 S C 1.369 176.017 174.600 0.079 0.000 1.030 9 S CA 1.431 59.691 58.200 0.099 0.000 1.002 9 S CB -0.170 63.066 63.200 0.061 0.000 0.829 9 S HN 0.742 nan 8.310 nan 0.000 0.467 10 E N -0.206 120.033 120.200 0.065 0.000 2.359 10 E HA 0.122 4.472 4.350 -0.000 0.000 0.187 10 E C -0.946 175.401 176.600 -0.421 0.000 1.081 10 E CA -0.014 56.280 56.400 -0.177 0.000 0.929 10 E CB 0.133 29.675 29.700 -0.264 0.000 1.086 10 E HN 0.530 nan 8.360 nan 0.000 0.462 11 Y N 0.533 120.822 120.300 -0.018 0.000 2.509 11 Y HA 0.335 4.885 4.550 -0.000 0.000 0.341 11 Y C -1.949 173.931 175.900 -0.033 0.000 1.038 11 Y CA -2.941 55.143 58.100 -0.027 0.000 1.089 11 Y CB 0.838 39.272 38.460 -0.044 0.000 1.241 11 Y HN -0.036 nan 8.280 nan 0.000 0.468 12 P HA 0.308 nan 4.420 nan 0.000 0.276 12 P C -1.466 175.853 177.300 0.033 0.000 1.244 12 P CA -0.700 62.476 63.100 0.127 0.000 0.801 12 P CB 0.994 32.731 31.700 0.062 0.000 1.006 13 K N 1.487 121.939 120.400 0.088 0.000 2.378 13 K HA 0.329 4.649 4.320 -0.000 0.000 0.252 13 K C -1.814 174.817 176.600 0.052 0.000 0.931 13 K CA -1.598 54.697 56.287 0.013 0.000 0.794 13 K CB 1.825 34.317 32.500 -0.014 0.000 1.181 13 K HN 0.203 nan 8.250 nan 0.000 0.425 14 P HA -0.074 nan 4.420 nan 0.000 0.221 14 P C -0.508 176.816 177.300 0.039 0.000 1.150 14 P CA 0.703 63.820 63.100 0.028 0.000 0.800 14 P CB 0.404 32.112 31.700 0.014 0.000 0.787 15 A N -1.840 121.007 122.820 0.045 0.000 2.606 15 A HA 0.606 4.926 4.320 -0.000 0.000 0.293 15 A C -1.207 176.422 177.584 0.075 0.000 1.082 15 A CA -0.449 51.621 52.037 0.055 0.000 0.685 15 A CB 0.907 19.931 19.000 0.040 0.000 1.284 15 A HN 0.054 nan 8.150 nan 0.000 0.408 16 c N 1.453 120.103 118.600 0.084 0.000 2.614 16 c HA 0.833 5.403 4.570 -0.000 0.000 0.320 16 c C -2.045 172.096 174.090 0.085 0.000 1.200 16 c CA -0.819 55.572 56.329 0.104 0.000 1.700 16 c CB 1.096 43.680 42.510 0.123 0.000 2.275 16 c HN 0.835 nan 8.230 nan 0.000 0.492 17 P HA 0.193 nan 4.420 nan 0.000 0.271 17 P C -0.200 177.151 177.300 0.084 0.000 1.233 17 P CA 0.032 63.178 63.100 0.077 0.000 0.789 17 P CB 0.463 32.209 31.700 0.078 0.000 0.951 18 K N 0.118 120.564 120.400 0.077 0.000 2.437 18 K HA 0.135 4.455 4.320 -0.000 0.000 0.205 18 K C -0.450 176.214 176.600 0.106 0.000 1.026 18 K CA -0.256 56.082 56.287 0.086 0.000 1.153 18 K CB 0.105 32.643 32.500 0.063 0.000 0.863 18 K HN 0.428 nan 8.250 nan 0.000 0.502 19 D N 1.092 121.556 120.400 0.106 0.000 2.455 19 D HA -0.104 4.536 4.640 -0.000 0.000 0.241 19 D C -0.706 175.698 176.300 0.172 0.000 1.138 19 D CA 0.464 54.535 54.000 0.118 0.000 0.877 19 D CB 0.306 41.157 40.800 0.086 0.000 1.187 19 D HN 0.131 nan 8.370 nan 0.000 0.451 20 Y N 2.529 122.853 120.300 0.039 0.000 2.717 20 Y HA 0.282 4.832 4.550 0.000 0.000 0.329 20 Y C -0.037 175.889 175.900 0.043 0.000 1.017 20 Y CA -0.619 57.505 58.100 0.040 0.000 1.275 20 Y CB 0.279 38.757 38.460 0.030 0.000 1.109 20 Y HN 0.174 nan 8.280 nan 0.000 0.511 21 R N 6.498 126.856 120.500 -0.238 0.000 2.629 21 R HA 0.258 4.598 4.340 -0.000 0.000 0.277 21 R C -2.891 173.264 176.300 -0.241 0.000 1.637 21 R CA -1.832 54.131 56.100 -0.228 0.000 1.663 21 R CB 0.568 30.829 30.300 -0.065 0.000 1.228 21 R HN 0.424 nan 8.270 nan 0.000 0.632 22 P HA 0.017 nan 4.420 nan 0.000 0.269 22 P C -0.196 177.029 177.300 -0.125 0.000 1.209 22 P CA -0.151 62.770 63.100 -0.298 0.000 0.776 22 P CB 1.014 32.497 31.700 -0.362 0.000 0.876 23 V N -0.368 119.471 119.914 -0.125 0.000 2.876 23 V HA 0.512 4.632 4.120 -0.000 0.000 0.312 23 V C -0.809 175.129 176.094 -0.260 0.000 1.085 23 V CA -0.997 61.135 62.300 -0.280 0.000 0.945 23 V CB 1.656 33.128 31.823 -0.586 0.000 1.017 23 V HN 0.725 nan 8.190 nan 0.000 0.428 24 c N 4.458 122.798 118.600 -0.433 0.000 2.239 24 c HA 0.827 5.397 4.570 -0.000 0.000 0.325 24 c C 1.160 175.068 174.090 -0.303 0.000 1.231 24 c CA 0.451 56.543 56.329 -0.396 0.000 1.652 24 c CB -0.702 41.306 42.510 -0.837 0.000 2.284 24 c HN 1.442 nan 8.230 nan 0.000 0.499 25 G N 3.759 112.580 108.800 0.034 0.000 2.606 25 G HA2 0.319 4.279 3.960 -0.000 0.000 0.252 25 G HA3 0.319 4.279 3.960 -0.000 0.000 0.252 25 G C 0.965 175.899 174.900 0.056 0.000 1.206 25 G CA 0.338 45.548 45.100 0.185 0.000 0.861 25 G HN 1.255 nan 8.290 nan 0.000 0.561 26 S N -0.957 114.787 115.700 0.073 0.000 2.603 26 S HA -0.090 4.380 4.470 -0.000 0.000 0.229 26 S C 1.223 175.849 174.600 0.042 0.000 0.972 26 S CA 1.106 59.325 58.200 0.031 0.000 0.935 26 S CB -0.039 63.177 63.200 0.027 0.000 0.769 26 S HN 0.640 nan 8.310 nan 0.000 0.536 27 D N 0.744 121.190 120.400 0.077 0.000 2.328 27 D HA 0.045 4.685 4.640 -0.000 0.000 0.226 27 D C 0.121 176.446 176.300 0.043 0.000 1.066 27 D CA -0.154 53.886 54.000 0.066 0.000 0.861 27 D CB -1.551 39.306 40.800 0.096 0.000 0.912 27 D HN 0.502 nan 8.370 nan 0.000 0.521 28 N N -0.510 118.206 118.700 0.027 0.000 2.714 28 N HA -0.212 4.528 4.740 -0.000 0.000 0.250 28 N C -0.518 174.981 175.510 -0.017 0.000 1.117 28 N CA 0.763 53.812 53.050 -0.001 0.000 0.719 28 N CB -0.482 38.008 38.487 0.005 0.000 1.081 28 N HN 0.215 nan 8.380 nan 0.000 0.557 29 K N 1.306 121.702 120.400 -0.008 0.000 2.244 29 K HA 0.356 4.676 4.320 -0.000 0.000 0.260 29 K C -0.438 176.040 176.600 -0.203 0.000 0.951 29 K CA -0.234 55.982 56.287 -0.119 0.000 0.826 29 K CB 1.483 33.886 32.500 -0.162 0.000 1.108 29 K HN 0.066 nan 8.250 nan 0.000 0.433 30 T N 3.138 117.552 114.554 -0.233 0.000 2.806 30 T HA 0.369 4.719 4.350 -0.000 0.000 0.290 30 T C -0.910 173.597 174.700 -0.322 0.000 0.966 30 T CA -0.250 61.741 62.100 -0.183 0.000 1.060 30 T CB 0.039 68.868 68.868 -0.066 0.000 0.927 30 T HN 0.364 nan 8.240 nan 0.000 0.485 31 Y N 3.237 123.535 120.300 -0.003 0.000 2.331 31 Y HA 0.295 4.845 4.550 0.000 0.000 0.338 31 Y C 1.844 177.753 175.900 0.015 0.000 0.976 31 Y CA -0.625 57.498 58.100 0.039 0.000 1.137 31 Y CB 1.715 40.239 38.460 0.107 0.000 1.172 31 Y HN 0.880 nan 8.280 nan 0.000 0.478 32 S N 1.477 117.274 115.700 0.160 0.000 2.440 32 S HA -0.133 4.337 4.470 -0.000 0.000 0.238 32 S C 0.235 174.870 174.600 0.058 0.000 1.010 32 S CA 1.405 59.694 58.200 0.148 0.000 0.972 32 S CB -0.621 62.721 63.200 0.237 0.000 0.774 32 S HN 0.875 nan 8.310 nan 0.000 0.501 33 N N -0.627 118.134 118.700 0.102 0.000 3.227 33 N HA 0.211 4.951 4.740 -0.000 0.000 0.241 33 N C -0.100 175.473 175.510 0.104 0.000 1.480 33 N CA -0.660 52.432 53.050 0.071 0.000 0.886 33 N CB 0.808 39.342 38.487 0.079 0.000 1.406 33 N HN -0.040 nan 8.380 nan 0.000 0.514 34 K N -0.575 119.877 120.400 0.087 0.000 2.152 34 K HA -0.177 4.143 4.320 -0.000 0.000 0.206 34 K C 1.342 177.935 176.600 -0.011 0.000 1.048 34 K CA 1.779 58.117 56.287 0.086 0.000 0.933 34 K CB -0.452 32.111 32.500 0.105 0.000 0.721 34 K HN 0.582 nan 8.250 nan 0.000 0.447 35 c N 1.167 119.799 118.600 0.053 0.000 2.446 35 c HA -0.013 4.557 4.570 -0.000 0.000 0.277 35 c C 2.101 176.188 174.090 -0.005 0.000 1.275 35 c CA 1.389 57.757 56.329 0.064 0.000 1.727 35 c CB -1.316 41.347 42.510 0.254 0.000 2.010 35 c HN 0.622 nan 8.230 nan 0.000 0.486 36 N N -0.637 118.112 118.700 0.081 0.000 2.216 36 N HA -0.063 4.677 4.740 -0.000 0.000 0.183 36 N C 1.555 177.089 175.510 0.041 0.000 1.017 36 N CA 1.501 54.625 53.050 0.124 0.000 0.861 36 N CB -0.349 38.278 38.487 0.233 0.000 0.986 36 N HN 0.682 nan 8.380 nan 0.000 0.428 37 F N 1.031 120.860 119.950 -0.201 0.000 2.075 37 F HA -0.198 4.329 4.527 -0.000 0.000 0.297 37 F C 1.977 177.470 175.800 -0.512 0.000 1.113 37 F CA 1.106 58.773 58.000 -0.556 0.000 1.218 37 F CB -0.280 38.478 39.000 -0.403 0.000 0.984 37 F HN 0.039 nan 8.300 nan 0.000 0.472 38 c N 0.827 119.059 118.600 -0.614 0.000 2.432 38 c HA -0.125 4.445 4.570 -0.000 0.000 0.280 38 c C 2.430 176.193 174.090 -0.544 0.000 1.353 38 c CA 1.335 57.192 56.329 -0.788 0.000 1.766 38 c CB -1.993 39.778 42.510 -1.230 0.000 1.924 38 c HN 0.573 nan 8.230 nan 0.000 0.509 39 N N 0.949 119.432 118.700 -0.362 0.000 2.142 39 N HA -0.097 4.643 4.740 -0.000 0.000 0.186 39 N C 1.900 177.304 175.510 -0.177 0.000 1.023 39 N CA 1.203 54.176 53.050 -0.128 0.000 0.852 39 N CB -0.137 38.346 38.487 -0.006 0.000 0.998 39 N HN 0.521 nan 8.380 nan 0.000 0.424 40 A N 0.721 123.372 122.820 -0.280 0.000 1.898 40 A HA -0.062 4.258 4.320 -0.000 0.000 0.216 40 A C 2.376 179.748 177.584 -0.354 0.000 1.181 40 A CA 0.965 52.837 52.037 -0.275 0.000 0.620 40 A CB -0.665 18.115 19.000 -0.367 0.000 0.819 40 A HN 0.080 nan 8.150 nan 0.000 0.442 41 V N 0.416 119.990 119.914 -0.566 0.000 2.295 41 V HA -0.244 3.876 4.120 -0.000 0.000 0.246 41 V C 2.682 178.608 176.094 -0.280 0.000 1.049 41 V CA 2.108 64.102 62.300 -0.509 0.000 1.024 41 V CB -0.814 30.568 31.823 -0.736 0.000 0.648 41 V HN 0.625 nan 8.190 nan 0.000 0.447 42 V N -1.917 117.865 119.914 -0.221 0.000 3.141 42 V HA -0.030 4.090 4.120 -0.000 0.000 0.265 42 V C 1.695 177.739 176.094 -0.084 0.000 1.126 42 V CA 1.622 63.853 62.300 -0.114 0.000 1.141 42 V CB -0.659 31.133 31.823 -0.050 0.000 0.743 42 V HN 0.649 nan 8.190 nan 0.000 0.492 43 E N 1.248 121.389 120.200 -0.098 0.000 2.481 43 E HA 0.077 4.427 4.350 -0.000 0.000 0.198 43 E C 1.892 178.453 176.600 -0.065 0.000 1.027 43 E CA 0.697 57.059 56.400 -0.064 0.000 0.900 43 E CB 0.341 30.012 29.700 -0.049 0.000 0.993 43 E HN 0.828 nan 8.360 nan 0.000 0.482 44 S N 0.051 115.696 115.700 -0.092 0.000 2.593 44 S HA 0.022 4.492 4.470 -0.000 0.000 0.217 44 S C 0.459 175.024 174.600 -0.058 0.000 0.966 44 S CA -0.051 58.102 58.200 -0.077 0.000 0.914 44 S CB -0.274 62.861 63.200 -0.109 0.000 0.776 44 S HN 0.238 nan 8.310 nan 0.000 0.523 45 N N 0.639 119.308 118.700 -0.053 0.000 2.725 45 N HA -0.173 4.567 4.740 -0.000 0.000 0.249 45 N C 0.759 176.246 175.510 -0.039 0.000 1.103 45 N CA 0.759 53.785 53.050 -0.039 0.000 0.707 45 N CB -1.444 37.026 38.487 -0.028 0.000 1.043 45 N HN 0.886 nan 8.380 nan 0.000 0.553 46 G N -2.308 106.461 108.800 -0.052 0.000 2.217 46 G HA2 -0.367 3.593 3.960 -0.000 0.000 0.246 46 G HA3 -0.367 3.593 3.960 -0.000 0.000 0.246 46 G C 0.966 175.839 174.900 -0.045 0.000 0.990 46 G CA 1.204 46.276 45.100 -0.047 0.000 0.627 46 G HN 0.862 nan 8.290 nan 0.000 0.522 47 T N -1.835 112.692 114.554 -0.044 0.000 2.995 47 T HA 0.414 4.764 4.350 -0.000 0.000 0.269 47 T C 0.966 175.644 174.700 -0.036 0.000 1.091 47 T CA 1.372 63.453 62.100 -0.032 0.000 1.128 47 T CB 0.309 69.164 68.868 -0.022 0.000 0.891 47 T HN 1.043 nan 8.240 nan 0.000 0.492 48 L N 2.918 124.100 121.223 -0.069 0.000 2.313 48 L HA 0.647 4.987 4.340 -0.000 0.000 0.283 48 L C -0.073 176.741 176.870 -0.093 0.000 1.013 48 L CA -0.104 54.688 54.840 -0.079 0.000 0.816 48 L CB 1.752 43.724 42.059 -0.144 0.000 1.236 48 L HN 0.439 nan 8.230 nan 0.000 0.419 49 T N 1.692 116.242 114.554 -0.006 0.000 2.724 49 T HA 0.571 4.921 4.350 -0.000 0.000 0.274 49 T C -0.634 174.189 174.700 0.205 0.000 0.984 49 T CA -0.898 61.237 62.100 0.059 0.000 1.024 49 T CB 0.796 69.680 68.868 0.027 0.000 1.320 49 T HN 0.537 nan 8.240 nan 0.000 0.555 50 L N 1.616 122.942 121.223 0.171 0.000 2.305 50 L HA 0.452 4.792 4.340 -0.000 0.000 0.281 50 L C 1.023 177.810 176.870 -0.139 0.000 1.085 50 L CA -0.067 54.727 54.840 -0.076 0.000 0.813 50 L CB 0.127 42.040 42.059 -0.244 0.000 1.157 50 L HN 0.852 nan 8.230 nan 0.000 0.436 51 N N 1.568 120.137 118.700 -0.218 0.000 2.322 51 N HA 0.060 4.800 4.740 -0.000 0.000 0.186 51 N C -0.679 174.760 175.510 -0.118 0.000 1.037 51 N CA 0.545 53.505 53.050 -0.150 0.000 0.869 51 N CB 0.270 38.650 38.487 -0.179 0.000 1.036 51 N HN 0.885 nan 8.380 nan 0.000 0.439 52 H N -2.820 116.109 119.070 -0.235 0.000 2.981 52 H HA 0.316 4.872 4.556 -0.000 0.000 0.327 52 H C -1.525 173.565 175.328 -0.397 0.000 1.342 52 H CA -0.945 54.952 56.048 -0.251 0.000 1.123 52 H CB 0.098 29.809 29.762 -0.085 0.000 1.851 52 H HN -0.152 nan 8.280 nan 0.000 0.531 53 F N 1.118 121.105 119.950 0.062 0.000 2.459 53 F HA 0.474 5.001 4.527 -0.000 0.000 0.346 53 F C 1.539 177.422 175.800 0.138 0.000 1.128 53 F CA 1.813 59.812 58.000 -0.001 0.000 1.268 53 F CB 0.916 39.900 39.000 -0.027 0.000 1.161 53 F HN 1.138 nan 8.300 nan 0.000 0.583 54 G N 2.062 110.986 108.800 0.207 0.000 2.612 54 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.686 54 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.686 54 G C -1.114 173.829 174.900 0.071 0.000 1.274 54 G CA -1.099 44.086 45.100 0.141 0.000 0.849 54 G HN 0.780 nan 8.290 nan 0.000 0.595 55 K N -0.174 120.269 120.400 0.071 0.000 2.401 55 K HA 0.410 4.730 4.320 -0.000 0.000 0.278 55 K C 1.206 177.881 176.600 0.125 0.000 1.018 55 K CA -0.218 56.109 56.287 0.065 0.000 0.981 55 K CB -0.038 32.527 32.500 0.109 0.000 0.933 55 K HN 0.677 nan 8.250 nan 0.000 0.477 56 c N 0.000 118.622 118.600 0.037 0.000 0.000 56 c HA 0.000 4.570 4.570 -0.000 0.000 0.000 56 c CA 0.000 56.368 56.329 0.065 0.000 0.000 56 c CB 0.000 42.501 42.510 -0.015 0.000 0.000 56 c HN 0.000 nan 8.230 nan 0.000 0.000