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 1ovu_1_D DATA FIRST_RESID 1 DATA SEQUENCE DYLRELLKLE LQAIKQYREA LEYVKLPVLA KILEDEEKHI EWLETILG 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.208 176.300 -0.153 0.000 2.045 1 D CA 0.000 53.901 54.000 -0.165 0.000 0.868 1 D CB 0.000 40.772 40.800 -0.047 0.000 0.688 2 Y N 1.399 121.705 120.300 0.010 0.000 2.242 2 Y HA 0.142 4.692 4.550 0.000 0.000 0.291 2 Y C 1.995 177.904 175.900 0.016 0.000 1.137 2 Y CA 0.755 58.862 58.100 0.011 0.000 1.181 2 Y CB -1.078 37.386 38.460 0.007 0.000 0.989 2 Y HN -0.091 nan 8.280 nan 0.000 0.527 3 L N 0.260 121.271 121.223 -0.354 0.000 2.353 3 L HA -0.070 4.270 4.340 0.000 0.000 0.220 3 L C 2.488 179.321 176.870 -0.062 0.000 1.133 3 L CA 1.335 56.106 54.840 -0.116 0.000 0.798 3 L CB -0.478 41.481 42.059 -0.167 0.000 0.922 3 L HN 0.159 nan 8.230 nan 0.000 0.445 4 R N -0.810 119.636 120.500 -0.090 0.000 2.090 4 R HA -0.070 4.270 4.340 0.000 0.000 0.219 4 R C 2.172 178.471 176.300 -0.001 0.000 1.100 4 R CA 0.508 56.585 56.100 -0.039 0.000 0.991 4 R CB -0.079 30.191 30.300 -0.051 0.000 0.893 4 R HN 0.112 nan 8.270 nan 0.000 0.443 5 E N 1.371 121.577 120.200 0.011 0.000 2.085 5 E HA -0.162 4.188 4.350 0.000 0.000 0.194 5 E C 1.777 178.404 176.600 0.045 0.000 0.994 5 E CA 1.164 57.583 56.400 0.032 0.000 0.801 5 E CB -0.200 29.529 29.700 0.048 0.000 0.743 5 E HN 0.194 nan 8.360 nan 0.000 0.453 6 L N -0.270 120.989 121.223 0.059 0.000 1.989 6 L HA -0.213 4.127 4.340 0.000 0.000 0.211 6 L C 2.455 179.366 176.870 0.068 0.000 1.071 6 L CA 1.258 56.144 54.840 0.076 0.000 0.749 6 L CB -0.623 41.495 42.059 0.098 0.000 0.890 6 L HN 0.303 nan 8.230 nan 0.000 0.431 7 L N 0.324 121.579 121.223 0.052 0.000 2.081 7 L HA -0.264 4.076 4.340 0.000 0.000 0.212 7 L C 2.516 179.413 176.870 0.046 0.000 1.080 7 L CA 1.937 56.809 54.840 0.053 0.000 0.754 7 L CB -0.740 41.341 42.059 0.036 0.000 0.893 7 L HN 0.202 nan 8.230 nan 0.000 0.433 8 K N -0.570 119.851 120.400 0.035 0.000 2.025 8 K HA -0.147 4.173 4.320 0.000 0.000 0.207 8 K C 2.073 178.691 176.600 0.029 0.000 1.049 8 K CA 1.814 58.117 56.287 0.026 0.000 0.933 8 K CB -0.245 32.267 32.500 0.019 0.000 0.714 8 K HN 0.462 nan 8.250 nan 0.000 0.438 9 L N 1.275 122.520 121.223 0.037 0.000 2.141 9 L HA -0.097 4.243 4.340 0.000 0.000 0.209 9 L C 2.328 179.227 176.870 0.048 0.000 1.094 9 L CA 0.962 55.824 54.840 0.036 0.000 0.763 9 L CB -0.340 41.743 42.059 0.040 0.000 0.908 9 L HN 0.156 nan 8.230 nan 0.000 0.437 10 E N 0.327 120.567 120.200 0.068 0.000 2.267 10 E HA -0.176 4.174 4.350 0.000 0.000 0.197 10 E C 2.239 178.873 176.600 0.058 0.000 0.998 10 E CA 1.071 57.522 56.400 0.083 0.000 0.830 10 E CB -0.080 29.689 29.700 0.115 0.000 0.751 10 E HN 0.554 nan 8.360 nan 0.000 0.491 11 L N 0.205 121.452 121.223 0.040 0.000 2.162 11 L HA -0.127 4.213 4.340 0.000 0.000 0.205 11 L C 2.480 179.360 176.870 0.017 0.000 1.086 11 L CA 0.737 55.593 54.840 0.027 0.000 0.778 11 L CB -0.216 41.855 42.059 0.020 0.000 0.928 11 L HN 0.019 nan 8.230 nan 0.000 0.446 12 Q N 0.012 119.816 119.800 0.007 0.000 2.119 12 Q HA -0.148 4.193 4.340 0.000 0.000 0.201 12 Q C 2.434 178.413 176.000 -0.035 0.000 0.972 12 Q CA 1.446 57.240 55.803 -0.014 0.000 0.847 12 Q CB -0.261 28.466 28.738 -0.019 0.000 0.903 12 Q HN 0.541 nan 8.270 nan 0.000 0.433 13 A N 1.412 124.219 122.820 -0.021 0.000 1.845 13 A HA -0.174 4.146 4.320 0.000 0.000 0.215 13 A C 2.086 179.668 177.584 -0.005 0.000 1.195 13 A CA 1.075 53.074 52.037 -0.064 0.000 0.616 13 A CB -0.661 18.355 19.000 0.028 0.000 0.832 13 A HN 0.259 nan 8.150 nan 0.000 0.443 14 I N -0.031 120.593 120.570 0.090 0.000 2.151 14 I HA -0.312 3.858 4.170 0.000 0.000 0.243 14 I C 2.605 178.772 176.117 0.084 0.000 1.080 14 I CA 2.243 63.621 61.300 0.130 0.000 1.339 14 I CB -0.708 37.332 38.000 0.066 0.000 1.039 14 I HN 0.517 nan 8.210 nan 0.000 0.409 15 K N 0.549 120.967 120.400 0.029 0.000 2.044 15 K HA -0.267 4.053 4.320 0.000 0.000 0.210 15 K C 2.199 178.801 176.600 0.004 0.000 1.049 15 K CA 1.601 57.896 56.287 0.014 0.000 0.927 15 K CB -0.007 32.491 32.500 -0.002 0.000 0.713 15 K HN 0.212 nan 8.250 nan 0.000 0.443 16 Q N 0.049 119.823 119.800 -0.045 0.000 2.002 16 Q HA -0.199 4.141 4.340 0.000 0.000 0.204 16 Q C 2.097 178.076 176.000 -0.035 0.000 0.988 16 Q CA 1.878 57.626 55.803 -0.092 0.000 0.843 16 Q CB -0.833 27.778 28.738 -0.211 0.000 0.908 16 Q HN 0.544 nan 8.270 nan 0.000 0.420 17 Y N 0.563 120.857 120.300 -0.011 0.000 2.165 17 Y HA -0.229 4.321 4.550 0.000 0.000 0.286 17 Y C 2.647 178.544 175.900 -0.005 0.000 1.155 17 Y CA 1.036 59.130 58.100 -0.010 0.000 1.164 17 Y CB 0.033 38.481 38.460 -0.020 0.000 0.978 17 Y HN 0.134 nan 8.280 nan 0.000 0.513 18 R N 0.129 120.730 120.500 0.167 0.000 2.091 18 R HA -0.208 4.132 4.340 0.000 0.000 0.238 18 R C 2.063 178.410 176.300 0.077 0.000 1.136 18 R CA 1.854 58.009 56.100 0.091 0.000 0.959 18 R CB -0.220 30.113 30.300 0.056 0.000 0.856 18 R HN 0.496 nan 8.270 nan 0.000 0.437 19 E N -0.093 120.142 120.200 0.059 0.000 2.015 19 E HA -0.158 4.192 4.350 0.000 0.000 0.191 19 E C 2.060 178.705 176.600 0.075 0.000 0.991 19 E CA 1.045 57.473 56.400 0.047 0.000 0.802 19 E CB -0.139 29.563 29.700 0.003 0.000 0.759 19 E HN 0.338 nan 8.360 nan 0.000 0.447 20 A N 2.000 124.860 122.820 0.066 0.000 1.927 20 A HA -0.215 4.105 4.320 0.000 0.000 0.220 20 A C 2.173 179.842 177.584 0.142 0.000 1.185 20 A CA 1.216 53.310 52.037 0.096 0.000 0.639 20 A CB -0.770 18.289 19.000 0.099 0.000 0.820 20 A HN 0.308 nan 8.150 nan 0.000 0.451 21 L N -0.149 121.150 121.223 0.127 0.000 2.079 21 L HA -0.166 4.174 4.340 0.000 0.000 0.210 21 L C 2.118 179.038 176.870 0.084 0.000 1.081 21 L CA 2.766 57.666 54.840 0.099 0.000 0.752 21 L CB -0.858 41.247 42.059 0.077 0.000 0.896 21 L HN 0.695 nan 8.230 nan 0.000 0.433 22 E N -2.034 118.225 120.200 0.098 0.000 2.371 22 E HA -0.212 4.138 4.350 0.000 0.000 0.194 22 E C 1.798 178.460 176.600 0.104 0.000 1.012 22 E CA 0.448 56.897 56.400 0.082 0.000 0.860 22 E CB 0.055 29.803 29.700 0.080 0.000 0.811 22 E HN 0.614 nan 8.360 nan 0.000 0.502 23 Y N -0.588 119.719 120.300 0.012 0.000 2.422 23 Y HA 0.198 4.748 4.550 0.000 0.000 0.291 23 Y C 0.300 176.205 175.900 0.009 0.000 1.144 23 Y CA 0.298 58.403 58.100 0.009 0.000 1.208 23 Y CB 0.942 39.407 38.460 0.009 0.000 1.195 23 Y HN -0.236 nan 8.280 nan 0.000 0.535 24 V N 3.400 123.459 119.914 0.243 0.000 2.257 24 V HA 0.169 4.290 4.120 0.000 0.000 0.269 24 V C -0.572 175.564 176.094 0.071 0.000 1.040 24 V CA -0.787 61.600 62.300 0.145 0.000 0.813 24 V CB 0.675 32.623 31.823 0.208 0.000 1.065 24 V HN 0.168 nan 8.190 nan 0.000 0.457 25 K N 3.752 124.158 120.400 0.010 0.000 3.256 25 K HA 0.104 4.425 4.320 0.000 0.000 0.285 25 K C -0.173 176.436 176.600 0.015 0.000 1.086 25 K CA 0.152 56.445 56.287 0.010 0.000 1.125 25 K CB -0.551 31.940 32.500 -0.015 0.000 1.292 25 K HN 0.424 nan 8.250 nan 0.000 0.312 26 L N 1.742 122.984 121.223 0.031 0.000 2.407 26 L HA 0.115 4.455 4.340 0.000 0.000 0.282 26 L C -1.538 175.339 176.870 0.011 0.000 1.110 26 L CA -1.836 53.019 54.840 0.026 0.000 0.863 26 L CB 0.668 42.753 42.059 0.044 0.000 1.207 26 L HN 0.198 nan 8.230 nan 0.000 0.454 27 P HA -0.304 nan 4.420 nan 0.000 0.216 27 P C 1.791 179.073 177.300 -0.029 0.000 1.167 27 P CA 1.440 64.531 63.100 -0.016 0.000 0.933 27 P CB 0.074 31.766 31.700 -0.013 0.000 0.793 28 V N -0.606 119.296 119.914 -0.021 0.000 2.428 28 V HA -0.280 3.840 4.120 0.000 0.000 0.255 28 V C 2.213 178.271 176.094 -0.060 0.000 1.080 28 V CA 1.743 64.025 62.300 -0.031 0.000 1.083 28 V CB -1.164 30.655 31.823 -0.006 0.000 0.665 28 V HN 0.054 nan 8.190 nan 0.000 0.461 29 L N -0.442 120.761 121.223 -0.033 0.000 2.046 29 L HA -0.147 4.194 4.340 0.000 0.000 0.208 29 L C 2.645 179.433 176.870 -0.137 0.000 1.077 29 L CA 2.066 56.875 54.840 -0.051 0.000 0.747 29 L CB -0.863 41.220 42.059 0.041 0.000 0.896 29 L HN 0.511 nan 8.230 nan 0.000 0.432 30 A N -0.944 121.821 122.820 -0.091 0.000 2.021 30 A HA -0.137 4.183 4.320 0.000 0.000 0.216 30 A C 2.198 179.700 177.584 -0.137 0.000 1.163 30 A CA 0.899 52.876 52.037 -0.101 0.000 0.676 30 A CB -0.131 18.834 19.000 -0.059 0.000 0.818 30 A HN 0.137 nan 8.150 nan 0.000 0.453 31 K N 0.806 121.128 120.400 -0.129 0.000 1.984 31 K HA 0.045 4.365 4.320 0.000 0.000 0.209 31 K C 1.514 177.989 176.600 -0.207 0.000 1.046 31 K CA 1.522 57.729 56.287 -0.133 0.000 0.934 31 K CB -0.744 31.701 32.500 -0.091 0.000 0.717 31 K HN 0.418 nan 8.250 nan 0.000 0.438 32 I N 0.909 121.313 120.570 -0.276 0.000 2.479 32 I HA -0.279 3.891 4.170 0.000 0.000 0.258 32 I C 1.913 177.753 176.117 -0.460 0.000 1.165 32 I CA 0.590 61.668 61.300 -0.370 0.000 1.422 32 I CB -0.200 37.477 38.000 -0.537 0.000 1.087 32 I HN 0.185 nan 8.210 nan 0.000 0.441 33 L N 0.618 121.574 121.223 -0.446 0.000 2.131 33 L HA -0.132 4.208 4.340 0.000 0.000 0.206 33 L C 2.266 178.988 176.870 -0.247 0.000 1.087 33 L CA 1.770 56.389 54.840 -0.367 0.000 0.767 33 L CB -0.779 41.134 42.059 -0.243 0.000 0.917 33 L HN 0.216 nan 8.230 nan 0.000 0.441 34 E N -0.758 119.307 120.200 -0.225 0.000 2.072 34 E HA -0.226 4.124 4.350 0.000 0.000 0.191 34 E C 1.651 178.092 176.600 -0.264 0.000 0.985 34 E CA 1.333 57.614 56.400 -0.199 0.000 0.801 34 E CB 0.026 29.630 29.700 -0.160 0.000 0.750 34 E HN 0.444 nan 8.360 nan 0.000 0.452 35 D N 0.386 120.608 120.400 -0.297 0.000 2.182 35 D HA -0.159 4.481 4.640 0.000 0.000 0.201 35 D C 1.708 177.564 176.300 -0.739 0.000 0.986 35 D CA 0.932 54.695 54.000 -0.395 0.000 0.847 35 D CB 0.005 40.623 40.800 -0.303 0.000 0.942 35 D HN 0.274 nan 8.370 nan 0.000 0.467 36 E N 0.509 120.374 120.200 -0.557 0.000 2.170 36 E HA -0.044 4.306 4.350 0.000 0.000 0.191 36 E C 1.895 178.317 176.600 -0.297 0.000 0.981 36 E CA 0.212 56.304 56.400 -0.514 0.000 0.830 36 E CB -0.214 29.354 29.700 -0.220 0.000 0.775 36 E HN 0.452 nan 8.360 nan 0.000 0.470 37 E N 0.889 120.941 120.200 -0.247 0.000 2.265 37 E HA -0.131 4.219 4.350 0.000 0.000 0.196 37 E C 1.888 178.343 176.600 -0.242 0.000 0.996 37 E CA 0.736 57.029 56.400 -0.179 0.000 0.832 37 E CB 0.183 29.796 29.700 -0.145 0.000 0.756 37 E HN 0.106 nan 8.360 nan 0.000 0.491 38 K N -0.260 119.923 120.400 -0.362 0.000 1.992 38 K HA -0.062 4.258 4.320 0.000 0.000 0.210 38 K C 1.907 178.194 176.600 -0.522 0.000 1.036 38 K CA 0.922 56.876 56.287 -0.556 0.000 0.946 38 K CB -0.361 31.707 32.500 -0.719 0.000 0.742 38 K HN 0.282 nan 8.250 nan 0.000 0.442 39 H N 0.910 119.722 119.070 -0.431 0.000 2.273 39 H HA -0.266 4.290 4.556 0.000 0.000 0.284 39 H C 2.299 177.644 175.328 0.028 0.000 1.113 39 H CA 1.850 57.893 56.048 -0.008 0.000 1.169 39 H CB -0.403 29.416 29.762 0.096 0.000 1.349 39 H HN 0.170 nan 8.280 nan 0.000 0.484 40 I N 0.541 121.177 120.570 0.109 0.000 2.236 40 I HA -0.323 3.847 4.170 0.000 0.000 0.249 40 I C 2.736 178.880 176.117 0.045 0.000 1.102 40 I CA 1.582 62.923 61.300 0.069 0.000 1.365 40 I CB -0.213 37.798 38.000 0.019 0.000 1.051 40 I HN 0.393 nan 8.210 nan 0.000 0.420 41 E N 0.223 120.400 120.200 -0.038 0.000 2.031 41 E HA -0.256 4.095 4.350 0.000 0.000 0.193 41 E C 2.119 178.795 176.600 0.126 0.000 0.994 41 E CA 1.620 58.005 56.400 -0.024 0.000 0.800 41 E CB -0.144 29.466 29.700 -0.151 0.000 0.752 41 E HN 0.386 nan 8.360 nan 0.000 0.447 42 W N 0.884 122.218 121.300 0.057 0.000 2.335 42 W HA -0.160 4.500 4.660 0.000 0.000 0.311 42 W C 2.209 178.750 176.519 0.036 0.000 1.213 42 W CA 0.629 58.001 57.345 0.045 0.000 1.274 42 W CB -1.143 28.348 29.460 0.051 0.000 1.148 42 W HN 0.230 nan 8.180 nan 0.000 0.498 43 L N 0.026 121.424 121.223 0.292 0.000 2.042 43 L HA -0.235 4.105 4.340 0.000 0.000 0.210 43 L C 2.318 179.262 176.870 0.122 0.000 1.076 43 L CA 1.653 56.598 54.840 0.175 0.000 0.749 43 L CB -0.811 41.333 42.059 0.142 0.000 0.893 43 L HN 0.068 nan 8.230 nan 0.000 0.432 44 E N -0.754 119.516 120.200 0.117 0.000 2.085 44 E HA -0.204 4.146 4.350 0.000 0.000 0.194 44 E C 1.999 178.642 176.600 0.072 0.000 0.994 44 E CA 1.860 58.305 56.400 0.075 0.000 0.801 44 E CB 0.021 29.757 29.700 0.059 0.000 0.743 44 E HN 0.487 nan 8.360 nan 0.000 0.453 45 T N 1.082 115.698 114.554 0.104 0.000 2.812 45 T HA -0.092 4.258 4.350 0.000 0.000 0.264 45 T C 1.947 176.680 174.700 0.055 0.000 1.042 45 T CA 0.698 62.848 62.100 0.083 0.000 1.140 45 T CB -0.169 68.766 68.868 0.112 0.000 0.870 45 T HN 0.090 nan 8.240 nan 0.000 0.445 46 I N 0.799 121.403 120.570 0.055 0.000 2.236 46 I HA -0.152 4.018 4.170 0.000 0.000 0.249 46 I C 2.016 178.141 176.117 0.012 0.000 1.102 46 I CA 1.263 62.579 61.300 0.027 0.000 1.365 46 I CB -0.195 37.823 38.000 0.029 0.000 1.051 46 I HN 0.221 nan 8.210 nan 0.000 0.420 47 L N -0.700 120.533 121.223 0.017 0.000 2.554 47 L HA 0.265 4.605 4.340 0.000 0.000 0.225 47 L C 0.940 177.811 176.870 0.002 0.000 1.104 47 L CA 0.209 55.048 54.840 -0.002 0.000 0.866 47 L CB -0.080 41.981 42.059 0.003 0.000 1.047 47 L HN 0.310 nan 8.230 nan 0.000 0.468 48 G N 0.000 108.808 108.800 0.013 0.000 5.446 48 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 48 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 48 G CA 0.000 45.107 45.100 0.012 0.000 0.502 48 G HN 0.000 nan 8.290 nan 0.000 0.925