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 1ovr_1_C DATA FIRST_RESID 1 DATA SEQUENCE DYLRELLKLE LQLIKQYREA 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 0.000 176.347 176.300 0.078 0.000 2.045 1 D CA 0.000 54.037 54.000 0.061 0.000 0.868 1 D CB 0.000 40.845 40.800 0.075 0.000 0.688 2 Y N 0.649 120.955 120.300 0.010 0.000 2.475 2 Y HA 0.325 4.875 4.550 0.000 0.000 0.289 2 Y C 1.784 177.692 175.900 0.014 0.000 1.121 2 Y CA 0.558 58.664 58.100 0.011 0.000 1.257 2 Y CB -0.372 38.093 38.460 0.008 0.000 1.026 2 Y HN -0.094 nan 8.280 nan 0.000 0.555 3 L N -0.087 120.710 121.223 -0.710 0.000 2.162 3 L HA 0.031 4.371 4.340 0.000 0.000 0.205 3 L C 2.665 179.411 176.870 -0.207 0.000 1.086 3 L CA 0.836 55.364 54.840 -0.519 0.000 0.778 3 L CB -0.397 41.333 42.059 -0.549 0.000 0.928 3 L HN 0.101 nan 8.230 nan 0.000 0.446 4 R N 0.604 121.012 120.500 -0.153 0.000 2.080 4 R HA -0.180 4.161 4.340 0.000 0.000 0.236 4 R C 2.217 178.499 176.300 -0.030 0.000 1.137 4 R CA 1.697 57.758 56.100 -0.064 0.000 0.943 4 R CB -0.162 30.116 30.300 -0.038 0.000 0.846 4 R HN 0.348 nan 8.270 nan 0.000 0.431 5 E N 0.150 120.343 120.200 -0.010 0.000 2.049 5 E HA -0.251 4.099 4.350 0.000 0.000 0.198 5 E C 2.065 178.678 176.600 0.021 0.000 1.007 5 E CA 1.598 58.011 56.400 0.021 0.000 0.809 5 E CB -0.293 29.439 29.700 0.053 0.000 0.749 5 E HN 0.267 nan 8.360 nan 0.000 0.450 6 L N 0.515 121.748 121.223 0.016 0.000 2.051 6 L HA -0.258 4.082 4.340 0.000 0.000 0.214 6 L C 2.655 179.535 176.870 0.017 0.000 1.076 6 L CA 0.919 55.771 54.840 0.020 0.000 0.758 6 L CB -0.425 41.641 42.059 0.012 0.000 0.890 6 L HN 0.205 nan 8.230 nan 0.000 0.433 7 L N 0.070 121.293 121.223 0.001 0.000 2.093 7 L HA -0.208 4.132 4.340 0.000 0.000 0.208 7 L C 2.590 179.472 176.870 0.020 0.000 1.085 7 L CA 1.725 56.572 54.840 0.013 0.000 0.755 7 L CB -0.511 41.549 42.059 0.001 0.000 0.904 7 L HN 0.171 nan 8.230 nan 0.000 0.435 8 K N -0.397 120.012 120.400 0.016 0.000 2.057 8 K HA -0.151 4.169 4.320 0.000 0.000 0.206 8 K C 2.017 178.634 176.600 0.028 0.000 1.050 8 K CA 1.719 58.018 56.287 0.019 0.000 0.935 8 K CB -0.278 32.232 32.500 0.016 0.000 0.715 8 K HN 0.440 nan 8.250 nan 0.000 0.439 9 L N 1.013 122.256 121.223 0.033 0.000 2.083 9 L HA -0.142 4.198 4.340 0.000 0.000 0.209 9 L C 2.490 179.393 176.870 0.055 0.000 1.083 9 L CA 1.091 55.956 54.840 0.041 0.000 0.752 9 L CB -0.415 41.670 42.059 0.044 0.000 0.899 9 L HN 0.267 nan 8.230 nan 0.000 0.433 10 E N 0.315 120.550 120.200 0.059 0.000 2.107 10 E HA -0.148 4.202 4.350 0.000 0.000 0.191 10 E C 2.388 179.027 176.600 0.065 0.000 0.982 10 E CA 0.924 57.370 56.400 0.077 0.000 0.809 10 E CB -0.142 29.608 29.700 0.084 0.000 0.756 10 E HN 0.495 nan 8.360 nan 0.000 0.459 11 L N 0.951 122.200 121.223 0.044 0.000 2.013 11 L HA -0.274 4.066 4.340 0.000 0.000 0.212 11 L C 2.661 179.556 176.870 0.041 0.000 1.073 11 L CA 1.544 56.404 54.840 0.034 0.000 0.753 11 L CB -0.483 41.589 42.059 0.023 0.000 0.890 11 L HN 0.117 nan 8.230 nan 0.000 0.432 12 Q N -0.656 119.169 119.800 0.041 0.000 2.084 12 Q HA -0.232 4.109 4.340 0.000 0.000 0.202 12 Q C 2.243 178.274 176.000 0.052 0.000 0.978 12 Q CA 1.311 57.136 55.803 0.037 0.000 0.844 12 Q CB -0.243 28.512 28.738 0.029 0.000 0.898 12 Q HN 0.317 nan 8.270 nan 0.000 0.426 13 L N 0.584 121.855 121.223 0.079 0.000 2.056 13 L HA -0.123 4.217 4.340 0.000 0.000 0.207 13 L C 1.992 178.982 176.870 0.200 0.000 1.078 13 L CA 1.451 56.366 54.840 0.125 0.000 0.749 13 L CB -0.362 41.808 42.059 0.184 0.000 0.901 13 L HN 0.241 nan 8.230 nan 0.000 0.433 14 I N -0.701 119.966 120.570 0.162 0.000 2.315 14 I HA -0.314 3.857 4.170 0.000 0.000 0.248 14 I C 2.518 178.705 176.117 0.116 0.000 1.117 14 I CA 1.372 62.764 61.300 0.153 0.000 1.404 14 I CB -0.093 37.943 38.000 0.060 0.000 1.071 14 I HN 0.352 nan 8.210 nan 0.000 0.419 15 K N 1.000 121.443 120.400 0.071 0.000 2.044 15 K HA -0.275 4.045 4.320 0.000 0.000 0.210 15 K C 1.932 178.562 176.600 0.051 0.000 1.049 15 K CA 2.083 58.399 56.287 0.047 0.000 0.927 15 K CB -0.290 32.229 32.500 0.031 0.000 0.713 15 K HN 0.453 nan 8.250 nan 0.000 0.443 16 Q N -1.226 118.598 119.800 0.039 0.000 2.172 16 Q HA -0.095 4.245 4.340 0.000 0.000 0.200 16 Q C 1.918 177.907 176.000 -0.019 0.000 0.964 16 Q CA 1.356 57.156 55.803 -0.005 0.000 0.855 16 Q CB -0.159 28.541 28.738 -0.064 0.000 0.918 16 Q HN 0.425 nan 8.270 nan 0.000 0.444 17 Y N 0.580 120.893 120.300 0.022 0.000 2.293 17 Y HA -0.144 4.406 4.550 0.000 0.000 0.291 17 Y C 2.382 178.291 175.900 0.015 0.000 1.137 17 Y CA 0.944 59.054 58.100 0.017 0.000 1.202 17 Y CB 0.156 38.615 38.460 -0.003 0.000 0.990 17 Y HN -0.019 nan 8.280 nan 0.000 0.537 18 R N 0.252 120.840 120.500 0.147 0.000 2.075 18 R HA -0.181 4.159 4.340 0.000 0.000 0.232 18 R C 2.292 178.622 176.300 0.050 0.000 1.126 18 R CA 1.748 57.894 56.100 0.076 0.000 0.963 18 R CB -0.198 30.128 30.300 0.043 0.000 0.858 18 R HN 0.474 nan 8.270 nan 0.000 0.435 19 E N 0.093 120.324 120.200 0.053 0.000 2.216 19 E HA -0.082 4.268 4.350 0.000 0.000 0.192 19 E C 1.737 178.404 176.600 0.112 0.000 0.988 19 E CA 0.828 57.247 56.400 0.031 0.000 0.834 19 E CB 0.023 29.751 29.700 0.048 0.000 0.772 19 E HN 0.315 nan 8.360 nan 0.000 0.479 20 A N 1.762 124.671 122.820 0.147 0.000 1.883 20 A HA -0.124 4.196 4.320 0.000 0.000 0.217 20 A C 2.182 179.858 177.584 0.153 0.000 1.186 20 A CA 1.303 53.450 52.037 0.182 0.000 0.624 20 A CB -0.666 18.377 19.000 0.073 0.000 0.822 20 A HN 0.337 nan 8.150 nan 0.000 0.444 21 L N -0.374 120.909 121.223 0.101 0.000 2.599 21 L HA -0.028 4.312 4.340 0.000 0.000 0.230 21 L C 2.028 178.910 176.870 0.021 0.000 1.141 21 L CA 0.406 55.286 54.840 0.067 0.000 0.877 21 L CB -0.364 41.729 42.059 0.056 0.000 1.009 21 L HN 0.474 nan 8.230 nan 0.000 0.447 22 E N -0.483 119.702 120.200 -0.024 0.000 2.076 22 E HA -0.150 4.200 4.350 0.000 0.000 0.190 22 E C 1.842 178.369 176.600 -0.122 0.000 0.979 22 E CA 0.966 57.299 56.400 -0.111 0.000 0.807 22 E CB -0.121 29.455 29.700 -0.207 0.000 0.761 22 E HN 0.481 nan 8.360 nan 0.000 0.454 23 Y N 0.492 120.791 120.300 -0.001 0.000 2.224 23 Y HA -0.059 4.491 4.550 0.000 0.000 0.289 23 Y C 1.070 176.969 175.900 -0.001 0.000 1.146 23 Y CA 0.501 58.599 58.100 -0.004 0.000 1.182 23 Y CB 0.607 39.061 38.460 -0.010 0.000 0.983 23 Y HN -0.093 nan 8.280 nan 0.000 0.524 24 V N -0.189 119.816 119.914 0.151 0.000 3.036 24 V HA 0.274 4.394 4.120 0.000 0.000 0.288 24 V C -1.612 174.521 176.094 0.065 0.000 1.407 24 V CA -1.355 61.003 62.300 0.097 0.000 0.983 24 V CB 1.944 33.822 31.823 0.091 0.000 1.128 24 V HN -0.066 nan 8.190 nan 0.000 0.439 25 K N 5.616 126.043 120.400 0.045 0.000 2.276 25 K HA 0.690 5.010 4.320 0.000 0.000 0.285 25 K C -0.806 175.814 176.600 0.033 0.000 1.062 25 K CA -0.273 56.034 56.287 0.033 0.000 0.918 25 K CB 0.921 33.435 32.500 0.023 0.000 1.055 25 K HN 0.585 nan 8.250 nan 0.000 0.477 26 L N 5.789 127.032 121.223 0.034 0.000 2.572 26 L HA 0.117 4.457 4.340 0.000 0.000 0.249 26 L C -2.313 174.577 176.870 0.033 0.000 1.114 26 L CA -1.110 53.752 54.840 0.036 0.000 0.933 26 L CB 1.621 43.710 42.059 0.050 0.000 1.131 26 L HN 0.426 nan 8.230 nan 0.000 0.507 27 P HA -0.165 nan 4.420 nan 0.000 0.216 27 P C 1.640 178.946 177.300 0.009 0.000 1.150 27 P CA 0.922 64.028 63.100 0.011 0.000 0.843 27 P CB 0.622 32.325 31.700 0.006 0.000 0.787 28 V N -0.379 119.545 119.914 0.017 0.000 2.392 28 V HA -0.247 3.873 4.120 0.000 0.000 0.249 28 V C 2.116 178.220 176.094 0.016 0.000 1.059 28 V CA 1.677 63.985 62.300 0.014 0.000 1.051 28 V CB -1.103 30.735 31.823 0.024 0.000 0.658 28 V HN 0.015 nan 8.190 nan 0.000 0.455 29 L N 0.100 121.355 121.223 0.054 0.000 2.013 29 L HA -0.196 4.145 4.340 0.000 0.000 0.212 29 L C 2.822 179.696 176.870 0.007 0.000 1.073 29 L CA 1.980 56.880 54.840 0.099 0.000 0.753 29 L CB -1.112 41.046 42.059 0.164 0.000 0.890 29 L HN 0.470 nan 8.230 nan 0.000 0.432 30 A N -0.097 122.723 122.820 -0.001 0.000 1.978 30 A HA -0.209 4.111 4.320 0.000 0.000 0.220 30 A C 2.263 179.797 177.584 -0.083 0.000 1.170 30 A CA 1.537 53.552 52.037 -0.037 0.000 0.636 30 A CB -0.341 18.647 19.000 -0.021 0.000 0.810 30 A HN 0.356 nan 8.150 nan 0.000 0.448 31 K N -0.611 119.742 120.400 -0.079 0.000 2.288 31 K HA 0.051 4.371 4.320 0.000 0.000 0.201 31 K C 1.644 178.145 176.600 -0.165 0.000 1.048 31 K CA 0.974 57.202 56.287 -0.099 0.000 0.956 31 K CB -0.192 32.269 32.500 -0.064 0.000 0.746 31 K HN 0.563 nan 8.250 nan 0.000 0.461 32 I N 0.964 121.398 120.570 -0.227 0.000 2.339 32 I HA -0.207 3.963 4.170 0.000 0.000 0.245 32 I C 2.380 178.219 176.117 -0.464 0.000 1.096 32 I CA 0.517 61.594 61.300 -0.371 0.000 1.408 32 I CB -0.200 37.499 38.000 -0.502 0.000 1.092 32 I HN 0.131 nan 8.210 nan 0.000 0.423 33 L N 1.113 122.076 121.223 -0.433 0.000 2.034 33 L HA -0.333 4.007 4.340 0.000 0.000 0.217 33 L C 2.531 179.240 176.870 -0.269 0.000 1.077 33 L CA 2.027 56.678 54.840 -0.315 0.000 0.769 33 L CB -0.376 41.588 42.059 -0.159 0.000 0.890 33 L HN 0.370 nan 8.230 nan 0.000 0.435 34 E N -0.350 119.713 120.200 -0.229 0.000 2.038 34 E HA -0.282 4.068 4.350 0.000 0.000 0.195 34 E C 1.760 178.175 176.600 -0.308 0.000 1.000 34 E CA 1.764 58.035 56.400 -0.216 0.000 0.803 34 E CB 0.049 29.653 29.700 -0.160 0.000 0.750 34 E HN 0.497 nan 8.360 nan 0.000 0.448 35 D N 0.322 120.509 120.400 -0.354 0.000 2.116 35 D HA -0.182 4.458 4.640 0.000 0.000 0.193 35 D C 1.874 177.669 176.300 -0.842 0.000 0.998 35 D CA 1.063 54.745 54.000 -0.530 0.000 0.836 35 D CB -0.162 40.375 40.800 -0.438 0.000 0.951 35 D HN 0.254 nan 8.370 nan 0.000 0.449 36 E N 0.670 120.497 120.200 -0.622 0.000 2.150 36 E HA -0.128 4.223 4.350 0.000 0.000 0.193 36 E C 2.050 178.437 176.600 -0.355 0.000 0.985 36 E CA 0.484 56.584 56.400 -0.499 0.000 0.814 36 E CB -0.160 29.368 29.700 -0.287 0.000 0.752 36 E HN 0.503 nan 8.360 nan 0.000 0.466 37 E N 0.852 120.859 120.200 -0.322 0.000 2.031 37 E HA -0.165 4.185 4.350 0.000 0.000 0.193 37 E C 2.019 178.414 176.600 -0.342 0.000 0.994 37 E CA 0.891 57.141 56.400 -0.250 0.000 0.800 37 E CB 0.095 29.675 29.700 -0.201 0.000 0.752 37 E HN -0.046 nan 8.360 nan 0.000 0.447 38 K N 0.396 120.501 120.400 -0.493 0.000 2.020 38 K HA -0.188 4.132 4.320 0.000 0.000 0.212 38 K C 1.910 177.959 176.600 -0.918 0.000 1.050 38 K CA 1.628 57.443 56.287 -0.787 0.000 0.929 38 K CB -0.968 30.988 32.500 -0.906 0.000 0.714 38 K HN 0.471 nan 8.250 nan 0.000 0.443 39 H N 0.125 118.817 119.070 -0.630 0.000 2.353 39 H HA -0.053 4.503 4.556 0.000 0.000 0.298 39 H C 2.168 177.397 175.328 -0.165 0.000 1.103 39 H CA 1.088 56.945 56.048 -0.317 0.000 1.293 39 H CB -0.019 29.678 29.762 -0.109 0.000 1.372 39 H HN 0.064 nan 8.280 nan 0.000 0.501 40 I N 0.810 121.350 120.570 -0.050 0.000 2.226 40 I HA -0.249 3.921 4.170 0.000 0.000 0.245 40 I C 2.554 178.658 176.117 -0.022 0.000 1.100 40 I CA 1.344 62.633 61.300 -0.018 0.000 1.374 40 I CB -0.571 37.402 38.000 -0.045 0.000 1.057 40 I HN 0.424 nan 8.210 nan 0.000 0.413 41 E N 0.843 120.976 120.200 -0.112 0.000 2.033 41 E HA -0.262 4.088 4.350 0.000 0.000 0.199 41 E C 2.238 178.913 176.600 0.125 0.000 1.011 41 E CA 1.901 58.273 56.400 -0.046 0.000 0.815 41 E CB -0.132 29.489 29.700 -0.133 0.000 0.755 41 E HN 0.346 nan 8.360 nan 0.000 0.451 42 W N 0.915 122.233 121.300 0.030 0.000 2.301 42 W HA -0.220 4.440 4.660 0.000 0.000 0.325 42 W C 2.358 178.879 176.519 0.003 0.000 1.250 42 W CA 0.803 58.161 57.345 0.021 0.000 1.261 42 W CB -1.308 28.174 29.460 0.037 0.000 1.157 42 W HN 0.241 nan 8.180 nan 0.000 0.473 43 L N -0.218 121.158 121.223 0.255 0.000 2.079 43 L HA -0.223 4.117 4.340 0.000 0.000 0.210 43 L C 2.324 179.236 176.870 0.069 0.000 1.081 43 L CA 1.570 56.479 54.840 0.115 0.000 0.752 43 L CB -0.847 41.257 42.059 0.075 0.000 0.896 43 L HN 0.077 nan 8.230 nan 0.000 0.433 44 E N -0.712 119.533 120.200 0.075 0.000 2.110 44 E HA -0.178 4.172 4.350 0.000 0.000 0.193 44 E C 2.063 178.693 176.600 0.051 0.000 0.988 44 E CA 1.613 58.040 56.400 0.046 0.000 0.804 44 E CB 0.003 29.725 29.700 0.036 0.000 0.745 44 E HN 0.438 nan 8.360 nan 0.000 0.458 45 T N 1.467 116.072 114.554 0.086 0.000 2.622 45 T HA -0.160 4.190 4.350 0.000 0.000 0.266 45 T C 1.936 176.660 174.700 0.041 0.000 1.047 45 T CA 1.218 63.362 62.100 0.074 0.000 1.159 45 T CB -0.240 68.699 68.868 0.119 0.000 0.863 45 T HN 0.145 nan 8.240 nan 0.000 0.422 46 I N 0.591 121.183 120.570 0.037 0.000 2.335 46 I HA -0.086 4.084 4.170 0.000 0.000 0.251 46 I C 1.516 177.627 176.117 -0.010 0.000 1.129 46 I CA 0.762 62.065 61.300 0.004 0.000 1.402 46 I CB -0.601 37.394 38.000 -0.008 0.000 1.069 46 I HN 0.173 nan 8.210 nan 0.000 0.424 47 L N 0.007 121.225 121.223 -0.009 0.000 2.859 47 L HA 0.289 4.629 4.340 0.000 0.000 0.181 47 L C 1.479 178.347 176.870 -0.004 0.000 1.196 47 L CA -0.187 54.642 54.840 -0.019 0.000 1.062 47 L CB -0.557 41.488 42.059 -0.023 0.000 1.961 47 L HN 0.120 nan 8.230 nan 0.000 0.507 48 G N 0.000 108.798 108.800 -0.003 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 45.101 45.100 0.002 0.000 0.502 48 G HN 0.000 nan 8.290 nan 0.000 0.925