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_A 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 0.000 176.298 176.300 -0.004 0.000 2.045 1 D CA 0.000 54.006 54.000 0.010 0.000 0.868 1 D CB 0.000 40.833 40.800 0.055 0.000 0.688 2 Y N 1.906 122.212 120.300 0.011 0.000 2.139 2 Y HA -0.136 4.414 4.550 0.001 0.000 0.282 2 Y C 1.997 177.906 175.900 0.016 0.000 1.179 2 Y CA 1.394 59.501 58.100 0.012 0.000 1.161 2 Y CB -0.968 37.498 38.460 0.009 0.000 0.970 2 Y HN 0.053 nan 8.280 nan 0.000 0.511 3 L N 0.433 121.203 121.223 -0.754 0.000 2.027 3 L HA -0.147 4.194 4.340 0.001 0.000 0.206 3 L C 2.801 179.545 176.870 -0.209 0.000 1.074 3 L CA 1.597 56.113 54.840 -0.540 0.000 0.745 3 L CB -0.462 41.217 42.059 -0.633 0.000 0.898 3 L HN 0.179 nan 8.230 nan 0.000 0.433 4 R N -0.590 119.813 120.500 -0.162 0.000 2.159 4 R HA -0.173 4.168 4.340 0.001 0.000 0.237 4 R C 2.096 178.376 176.300 -0.034 0.000 1.131 4 R CA 0.868 56.925 56.100 -0.072 0.000 0.982 4 R CB -0.282 29.989 30.300 -0.049 0.000 0.868 4 R HN 0.262 nan 8.270 nan 0.000 0.453 5 E N 1.046 121.234 120.200 -0.020 0.000 2.107 5 E HA -0.075 4.276 4.350 0.001 0.000 0.191 5 E C 1.999 178.611 176.600 0.021 0.000 0.982 5 E CA 0.878 57.288 56.400 0.015 0.000 0.809 5 E CB -0.016 29.712 29.700 0.048 0.000 0.756 5 E HN 0.331 nan 8.360 nan 0.000 0.459 6 L N 0.052 121.285 121.223 0.016 0.000 2.017 6 L HA -0.200 4.141 4.340 0.001 0.000 0.208 6 L C 2.465 179.349 176.870 0.023 0.000 1.073 6 L CA 0.565 55.422 54.840 0.028 0.000 0.745 6 L CB -0.551 41.525 42.059 0.028 0.000 0.894 6 L HN 0.196 nan 8.230 nan 0.000 0.432 7 L N 0.875 122.101 121.223 0.005 0.000 2.034 7 L HA -0.301 4.040 4.340 0.001 0.000 0.217 7 L C 2.628 179.507 176.870 0.015 0.000 1.077 7 L CA 2.139 56.984 54.840 0.009 0.000 0.769 7 L CB -0.869 41.186 42.059 -0.007 0.000 0.890 7 L HN 0.339 nan 8.230 nan 0.000 0.435 8 K N -1.146 119.261 120.400 0.012 0.000 2.116 8 K HA -0.099 4.222 4.320 0.001 0.000 0.203 8 K C 2.112 178.723 176.600 0.018 0.000 1.052 8 K CA 1.018 57.312 56.287 0.013 0.000 0.952 8 K CB -0.174 32.331 32.500 0.009 0.000 0.729 8 K HN 0.406 nan 8.250 nan 0.000 0.446 9 L N 1.195 122.432 121.223 0.025 0.000 2.046 9 L HA -0.134 4.207 4.340 0.001 0.000 0.208 9 L C 2.494 179.389 176.870 0.041 0.000 1.077 9 L CA 1.274 56.132 54.840 0.029 0.000 0.747 9 L CB -0.504 41.576 42.059 0.035 0.000 0.896 9 L HN 0.303 nan 8.230 nan 0.000 0.432 10 E N 0.237 120.467 120.200 0.050 0.000 2.150 10 E HA -0.163 4.188 4.350 0.001 0.000 0.193 10 E C 2.311 178.943 176.600 0.053 0.000 0.985 10 E CA 1.060 57.502 56.400 0.071 0.000 0.814 10 E CB -0.047 29.706 29.700 0.087 0.000 0.752 10 E HN 0.492 nan 8.360 nan 0.000 0.466 11 L N 0.644 121.887 121.223 0.033 0.000 2.179 11 L HA -0.142 4.199 4.340 0.001 0.000 0.208 11 L C 2.466 179.348 176.870 0.019 0.000 1.096 11 L CA 0.819 55.672 54.840 0.022 0.000 0.779 11 L CB -0.182 41.885 42.059 0.013 0.000 0.922 11 L HN 0.027 nan 8.230 nan 0.000 0.443 12 Q N -0.118 119.691 119.800 0.015 0.000 2.079 12 Q HA -0.132 4.209 4.340 0.001 0.000 0.200 12 Q C 2.479 178.476 176.000 -0.005 0.000 0.974 12 Q CA 1.408 57.213 55.803 0.002 0.000 0.840 12 Q CB -0.331 28.405 28.738 -0.003 0.000 0.898 12 Q HN 0.538 nan 8.270 nan 0.000 0.430 13 A N 2.374 125.200 122.820 0.011 0.000 1.841 13 A HA -0.205 4.116 4.320 0.001 0.000 0.216 13 A C 2.184 179.801 177.584 0.056 0.000 1.199 13 A CA 1.584 53.624 52.037 0.005 0.000 0.621 13 A CB -1.124 17.922 19.000 0.076 0.000 0.835 13 A HN 0.580 nan 8.150 nan 0.000 0.445 14 I N -1.371 119.262 120.570 0.106 0.000 2.381 14 I HA -0.318 3.853 4.170 0.001 0.000 0.255 14 I C 2.008 178.173 176.117 0.081 0.000 1.140 14 I CA 2.677 64.051 61.300 0.123 0.000 1.404 14 I CB -0.540 37.497 38.000 0.061 0.000 1.075 14 I HN 0.381 nan 8.210 nan 0.000 0.433 15 K N 0.469 120.889 120.400 0.033 0.000 2.026 15 K HA -0.205 4.116 4.320 0.001 0.000 0.208 15 K C 2.336 178.933 176.600 -0.006 0.000 1.048 15 K CA 1.788 58.084 56.287 0.016 0.000 0.929 15 K CB -0.045 32.457 32.500 0.003 0.000 0.713 15 K HN 0.393 nan 8.250 nan 0.000 0.439 16 Q N -0.405 119.353 119.800 -0.070 0.000 2.096 16 Q HA -0.192 4.149 4.340 0.001 0.000 0.204 16 Q C 2.041 177.963 176.000 -0.130 0.000 0.982 16 Q CA 1.736 57.454 55.803 -0.141 0.000 0.850 16 Q CB -0.488 28.102 28.738 -0.247 0.000 0.901 16 Q HN 0.535 nan 8.270 nan 0.000 0.422 17 Y N 0.056 120.355 120.300 -0.002 0.000 2.352 17 Y HA -0.116 4.434 4.550 0.001 0.000 0.292 17 Y C 2.622 178.526 175.900 0.006 0.000 1.136 17 Y CA 0.744 58.843 58.100 -0.002 0.000 1.227 17 Y CB 0.037 38.489 38.460 -0.013 0.000 0.991 17 Y HN 0.051 nan 8.280 nan 0.000 0.545 18 R N 0.283 120.870 120.500 0.146 0.000 2.073 18 R HA -0.170 4.171 4.340 0.001 0.000 0.229 18 R C 2.145 178.501 176.300 0.094 0.000 1.120 18 R CA 1.576 57.735 56.100 0.099 0.000 0.967 18 R CB -0.116 30.222 30.300 0.064 0.000 0.862 18 R HN 0.307 nan 8.270 nan 0.000 0.436 19 E N -0.249 120.000 120.200 0.082 0.000 2.110 19 E HA -0.180 4.171 4.350 0.001 0.000 0.193 19 E C 1.727 178.419 176.600 0.152 0.000 0.988 19 E CA 1.304 57.771 56.400 0.112 0.000 0.804 19 E CB -0.024 29.715 29.700 0.065 0.000 0.745 19 E HN 0.420 nan 8.360 nan 0.000 0.458 20 A N 0.397 123.275 122.820 0.097 0.000 1.902 20 A HA -0.140 4.181 4.320 0.001 0.000 0.217 20 A C 2.079 179.753 177.584 0.149 0.000 1.181 20 A CA 1.148 53.242 52.037 0.094 0.000 0.623 20 A CB -0.580 18.466 19.000 0.076 0.000 0.818 20 A HN 0.293 nan 8.150 nan 0.000 0.443 21 L N -0.639 120.667 121.223 0.137 0.000 2.465 21 L HA -0.060 4.281 4.340 0.001 0.000 0.224 21 L C 2.190 179.123 176.870 0.106 0.000 1.145 21 L CA 0.851 55.756 54.840 0.109 0.000 0.834 21 L CB -0.333 41.770 42.059 0.074 0.000 0.944 21 L HN 0.453 nan 8.230 nan 0.000 0.451 22 E N -0.897 119.389 120.200 0.144 0.000 2.472 22 E HA -0.178 4.173 4.350 0.001 0.000 0.200 22 E C 1.048 177.643 176.600 -0.008 0.000 1.046 22 E CA 0.958 57.403 56.400 0.074 0.000 0.871 22 E CB 0.254 30.003 29.700 0.081 0.000 0.806 22 E HN 0.541 nan 8.360 nan 0.000 0.533 23 Y N -1.855 118.451 120.300 0.009 0.000 2.723 23 Y HA 0.095 4.645 4.550 0.001 0.000 0.272 23 Y C 0.434 176.338 175.900 0.008 0.000 1.142 23 Y CA -0.244 57.860 58.100 0.007 0.000 1.217 23 Y CB 0.762 39.225 38.460 0.005 0.000 1.391 23 Y HN -0.146 nan 8.280 nan 0.000 0.479 24 V N -0.844 119.178 119.914 0.180 0.000 2.715 24 V HA 0.575 4.695 4.120 0.001 0.000 0.310 24 V C -0.604 175.534 176.094 0.073 0.000 1.054 24 V CA -1.229 61.132 62.300 0.102 0.000 0.928 24 V CB 2.079 33.949 31.823 0.078 0.000 1.007 24 V HN 0.108 nan 8.190 nan 0.000 0.437 25 K N 4.258 124.686 120.400 0.047 0.000 2.901 25 K HA 0.562 4.883 4.320 0.001 0.000 0.199 25 K C -1.034 175.580 176.600 0.023 0.000 1.140 25 K CA -0.198 56.108 56.287 0.031 0.000 1.030 25 K CB 0.465 32.976 32.500 0.019 0.000 1.437 25 K HN 0.717 nan 8.250 nan 0.000 0.552 26 L N 0.240 121.480 121.223 0.028 0.000 2.276 26 L HA 0.369 4.710 4.340 0.001 0.000 0.286 26 L C -1.730 175.142 176.870 0.003 0.000 1.061 26 L CA -2.131 52.720 54.840 0.017 0.000 0.807 26 L CB 0.749 42.822 42.059 0.022 0.000 1.177 26 L HN 0.014 nan 8.230 nan 0.000 0.429 27 P HA -0.200 nan 4.420 nan 0.000 0.216 27 P C 1.819 179.100 177.300 -0.032 0.000 1.153 27 P CA 0.990 64.079 63.100 -0.018 0.000 0.858 27 P CB 0.298 31.990 31.700 -0.014 0.000 0.789 28 V N -0.607 119.292 119.914 -0.025 0.000 2.343 28 V HA -0.229 3.892 4.120 0.001 0.000 0.247 28 V C 2.152 178.201 176.094 -0.074 0.000 1.051 28 V CA 1.640 63.916 62.300 -0.041 0.000 1.036 28 V CB -1.251 30.558 31.823 -0.022 0.000 0.654 28 V HN -0.010 nan 8.190 nan 0.000 0.451 29 L N 0.113 121.307 121.223 -0.048 0.000 2.051 29 L HA -0.209 4.132 4.340 0.001 0.000 0.214 29 L C 2.748 179.511 176.870 -0.178 0.000 1.076 29 L CA 2.122 56.912 54.840 -0.082 0.000 0.758 29 L CB -0.729 41.355 42.059 0.042 0.000 0.890 29 L HN 0.532 nan 8.230 nan 0.000 0.433 30 A N -0.708 122.051 122.820 -0.102 0.000 1.970 30 A HA -0.192 4.129 4.320 0.001 0.000 0.216 30 A C 2.191 179.694 177.584 -0.135 0.000 1.170 30 A CA 1.383 53.358 52.037 -0.103 0.000 0.645 30 A CB -0.254 18.712 19.000 -0.056 0.000 0.816 30 A HN 0.224 nan 8.150 nan 0.000 0.447 31 K N 0.537 120.862 120.400 -0.125 0.000 2.097 31 K HA -0.095 4.226 4.320 0.001 0.000 0.206 31 K C 1.325 177.807 176.600 -0.197 0.000 1.049 31 K CA 1.647 57.856 56.287 -0.131 0.000 0.933 31 K CB -0.645 31.800 32.500 -0.091 0.000 0.717 31 K HN 0.427 nan 8.250 nan 0.000 0.442 32 I N 0.602 121.002 120.570 -0.283 0.000 2.226 32 I HA -0.231 3.940 4.170 0.001 0.000 0.245 32 I C 2.208 178.073 176.117 -0.419 0.000 1.100 32 I CA 0.970 62.027 61.300 -0.404 0.000 1.374 32 I CB -0.448 37.223 38.000 -0.550 0.000 1.057 32 I HN 0.083 nan 8.210 nan 0.000 0.413 33 L N 0.506 121.495 121.223 -0.390 0.000 2.021 33 L HA -0.304 4.037 4.340 0.001 0.000 0.215 33 L C 2.695 179.422 176.870 -0.237 0.000 1.074 33 L CA 2.197 56.887 54.840 -0.251 0.000 0.760 33 L CB -0.547 41.426 42.059 -0.143 0.000 0.889 33 L HN 0.483 nan 8.230 nan 0.000 0.433 34 E N -0.508 119.560 120.200 -0.221 0.000 2.347 34 E HA -0.215 4.136 4.350 0.001 0.000 0.196 34 E C 1.351 177.767 176.600 -0.307 0.000 1.008 34 E CA 0.977 57.248 56.400 -0.215 0.000 0.852 34 E CB 0.112 29.721 29.700 -0.152 0.000 0.783 34 E HN 0.451 nan 8.360 nan 0.000 0.505 35 D N 1.115 121.300 120.400 -0.359 0.000 2.149 35 D HA -0.136 4.505 4.640 0.001 0.000 0.201 35 D C 1.718 177.357 176.300 -1.103 0.000 0.972 35 D CA 0.904 54.571 54.000 -0.555 0.000 0.835 35 D CB -0.003 40.573 40.800 -0.374 0.000 0.966 35 D HN 0.267 nan 8.370 nan 0.000 0.476 36 E N 0.910 120.663 120.200 -0.746 0.000 2.152 36 E HA -0.108 4.243 4.350 0.001 0.000 0.192 36 E C 1.867 178.249 176.600 -0.364 0.000 0.983 36 E CA 0.480 56.529 56.400 -0.586 0.000 0.818 36 E CB -0.216 29.387 29.700 -0.162 0.000 0.758 36 E HN 0.530 nan 8.360 nan 0.000 0.467 37 E N 1.188 121.198 120.200 -0.317 0.000 2.110 37 E HA -0.185 4.166 4.350 0.001 0.000 0.193 37 E C 2.074 178.481 176.600 -0.321 0.000 0.988 37 E CA 0.937 57.196 56.400 -0.234 0.000 0.804 37 E CB -0.092 29.498 29.700 -0.183 0.000 0.745 37 E HN 0.143 nan 8.360 nan 0.000 0.458 38 K N 0.688 120.807 120.400 -0.469 0.000 2.001 38 K HA -0.159 4.162 4.320 0.001 0.000 0.208 38 K C 1.948 177.969 176.600 -0.966 0.000 1.048 38 K CA 1.355 57.217 56.287 -0.709 0.000 0.932 38 K CB -0.107 31.949 32.500 -0.740 0.000 0.715 38 K HN 0.242 nan 8.250 nan 0.000 0.437 39 H N 0.095 118.702 119.070 -0.772 0.000 2.261 39 H HA -0.213 4.344 4.556 0.002 0.000 0.290 39 H C 2.267 177.433 175.328 -0.271 0.000 1.081 39 H CA 1.628 57.391 56.048 -0.474 0.000 1.196 39 H CB -0.316 29.343 29.762 -0.171 0.000 1.350 39 H HN 0.098 nan 8.280 nan 0.000 0.498 40 I N 0.770 121.311 120.570 -0.048 0.000 2.182 40 I HA -0.367 3.804 4.170 0.001 0.000 0.248 40 I C 2.687 178.791 176.117 -0.021 0.000 1.073 40 I CA 1.863 63.151 61.300 -0.020 0.000 1.335 40 I CB -0.312 37.666 38.000 -0.037 0.000 1.031 40 I HN 0.403 nan 8.210 nan 0.000 0.420 41 E N -0.098 120.046 120.200 -0.093 0.000 2.051 41 E HA -0.259 4.092 4.350 0.001 0.000 0.192 41 E C 2.115 178.791 176.600 0.125 0.000 0.991 41 E CA 1.610 57.994 56.400 -0.027 0.000 0.799 41 E CB -0.214 29.437 29.700 -0.082 0.000 0.748 41 E HN 0.485 nan 8.360 nan 0.000 0.449 42 W N 0.974 122.295 121.300 0.036 0.000 2.342 42 W HA -0.118 4.543 4.660 0.001 0.000 0.297 42 W C 2.152 178.676 176.519 0.008 0.000 1.213 42 W CA 0.511 57.870 57.345 0.023 0.000 1.251 42 W CB -1.004 28.474 29.460 0.030 0.000 1.136 42 W HN 0.217 nan 8.180 nan 0.000 0.526 43 L N 0.192 121.539 121.223 0.207 0.000 1.976 43 L HA -0.220 4.121 4.340 0.001 0.000 0.209 43 L C 2.327 179.235 176.870 0.063 0.000 1.071 43 L CA 1.812 56.717 54.840 0.107 0.000 0.746 43 L CB -1.152 40.944 42.059 0.063 0.000 0.890 43 L HN -0.029 nan 8.230 nan 0.000 0.432 44 E N -0.399 119.832 120.200 0.051 0.000 2.130 44 E HA -0.210 4.141 4.350 0.001 0.000 0.196 44 E C 1.977 178.601 176.600 0.040 0.000 0.998 44 E CA 1.796 58.215 56.400 0.030 0.000 0.806 44 E CB -0.434 29.281 29.700 0.024 0.000 0.738 44 E HN 0.449 nan 8.360 nan 0.000 0.459 45 T N 2.258 116.856 114.554 0.073 0.000 2.570 45 T HA -0.211 4.140 4.350 0.001 0.000 0.266 45 T C 2.115 176.841 174.700 0.044 0.000 1.071 45 T CA 1.832 63.974 62.100 0.071 0.000 1.172 45 T CB -0.474 68.464 68.868 0.117 0.000 0.864 45 T HN 0.418 nan 8.240 nan 0.000 0.421 46 I N -0.561 120.036 120.570 0.044 0.000 2.614 46 I HA 0.026 4.197 4.170 0.001 0.000 0.258 46 I C 2.213 178.326 176.117 -0.007 0.000 1.189 46 I CA 1.114 62.424 61.300 0.017 0.000 1.462 46 I CB -0.561 37.449 38.000 0.016 0.000 1.092 46 I HN 0.168 nan 8.210 nan 0.000 0.442 47 L N 1.600 122.815 121.223 -0.013 0.000 2.127 47 L HA 0.034 4.375 4.340 0.001 0.000 0.211 47 L C 1.346 178.209 176.870 -0.011 0.000 1.089 47 L CA 1.420 56.244 54.840 -0.028 0.000 0.757 47 L CB -0.927 41.116 42.059 -0.026 0.000 0.899 47 L HN 0.748 nan 8.230 nan 0.000 0.434 48 G N 0.000 108.801 108.800 0.002 0.000 5.446 48 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 48 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 48 G CA 0.000 45.103 45.100 0.006 0.000 0.502 48 G HN 0.000 nan 8.290 nan 0.000 0.925