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 2ccf_1_A DATA FIRST_RESID 1 DATA SEQUENCE RMKQIEDKLE EILSKLYHIS NELARIKKLL G 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 R HA 0.000 nan 4.340 nan 0.000 0.208 1 R C 0.000 176.300 176.300 0.000 0.000 0.893 1 R CA 0.000 56.100 56.100 0.000 0.000 0.921 1 R CB 0.000 30.300 30.300 0.000 0.000 0.687 2 M N 1.890 121.490 119.600 0.000 0.000 2.159 2 M HA 0.148 4.614 4.480 -0.024 0.000 0.263 2 M C 2.054 178.354 176.300 -0.000 0.000 1.063 2 M CA 2.688 57.988 55.300 0.000 0.000 1.110 2 M CB -0.238 32.362 32.600 -0.000 0.000 1.374 2 M HN 0.518 nan 8.290 nan 0.000 0.411 3 K N -0.477 119.923 120.400 -0.001 0.000 2.103 3 K HA -0.231 4.075 4.320 -0.024 0.000 0.207 3 K C 1.947 178.547 176.600 -0.000 0.000 1.048 3 K CA 1.944 58.231 56.287 -0.001 0.000 0.930 3 K CB -0.147 32.352 32.500 -0.001 0.000 0.716 3 K HN 0.587 nan 8.250 nan 0.000 0.444 4 Q N 0.243 120.043 119.800 -0.000 0.000 2.084 4 Q HA -0.141 4.185 4.340 -0.024 0.000 0.202 4 Q C 2.159 178.159 176.000 0.001 0.000 0.978 4 Q CA 1.665 57.468 55.803 0.000 0.000 0.844 4 Q CB -0.081 28.658 28.738 0.000 0.000 0.898 4 Q HN 0.401 nan 8.270 nan 0.000 0.426 5 I N 0.686 121.257 120.570 0.001 0.000 2.163 5 I HA -0.256 3.900 4.170 -0.024 0.000 0.240 5 I C 2.035 178.153 176.117 0.002 0.000 1.081 5 I CA 1.248 62.549 61.300 0.002 0.000 1.353 5 I CB -0.250 37.751 38.000 0.002 0.000 1.054 5 I HN 0.225 nan 8.210 nan 0.000 0.407 6 E N 0.771 120.971 120.200 0.001 0.000 2.085 6 E HA -0.253 4.082 4.350 -0.024 0.000 0.194 6 E C 1.706 178.306 176.600 -0.000 0.000 0.994 6 E CA 1.462 57.862 56.400 -0.000 0.000 0.801 6 E CB -0.103 29.596 29.700 -0.001 0.000 0.743 6 E HN 0.431 nan 8.360 nan 0.000 0.453 7 D N 0.340 120.740 120.400 -0.000 0.000 2.144 7 D HA -0.144 4.482 4.640 -0.024 0.000 0.199 7 D C 1.838 178.140 176.300 0.002 0.000 0.984 7 D CA 0.998 54.998 54.000 0.000 0.000 0.834 7 D CB -0.052 40.748 40.800 -0.000 0.000 0.955 7 D HN -0.069 nan 8.370 nan 0.000 0.465 8 K N 0.767 121.168 120.400 0.003 0.000 2.097 8 K HA 0.014 4.320 4.320 -0.024 0.000 0.205 8 K C 2.094 178.698 176.600 0.007 0.000 1.050 8 K CA 0.597 56.887 56.287 0.005 0.000 0.938 8 K CB -0.528 31.975 32.500 0.005 0.000 0.718 8 K HN 0.131 nan 8.250 nan 0.000 0.442 9 L N 0.672 121.898 121.223 0.006 0.000 2.042 9 L HA -0.204 4.121 4.340 -0.024 0.000 0.210 9 L C 2.593 179.468 176.870 0.008 0.000 1.076 9 L CA 1.997 56.842 54.840 0.007 0.000 0.749 9 L CB -0.540 41.522 42.059 0.005 0.000 0.893 9 L HN 0.429 nan 8.230 nan 0.000 0.432 10 E N 0.463 120.665 120.200 0.004 0.000 2.077 10 E HA -0.293 4.043 4.350 -0.024 0.000 0.193 10 E C 2.097 178.703 176.600 0.009 0.000 0.989 10 E CA 1.479 57.880 56.400 0.002 0.000 0.800 10 E CB 0.012 29.710 29.700 -0.002 0.000 0.746 10 E HN 0.498 nan 8.360 nan 0.000 0.452 11 E N 0.322 120.528 120.200 0.011 0.000 2.106 11 E HA -0.178 4.158 4.350 -0.024 0.000 0.192 11 E C 2.172 178.788 176.600 0.026 0.000 0.984 11 E CA 1.079 57.488 56.400 0.016 0.000 0.806 11 E CB -0.088 29.618 29.700 0.010 0.000 0.750 11 E HN 0.374 nan 8.360 nan 0.000 0.458 12 I N 0.745 121.329 120.570 0.024 0.000 2.226 12 I HA -0.282 3.874 4.170 -0.024 0.000 0.245 12 I C 2.354 178.499 176.117 0.047 0.000 1.100 12 I CA 0.822 62.142 61.300 0.032 0.000 1.374 12 I CB -0.124 37.891 38.000 0.025 0.000 1.057 12 I HN 0.212 nan 8.210 nan 0.000 0.413 13 L N -0.415 120.832 121.223 0.039 0.000 2.056 13 L HA -0.192 4.134 4.340 -0.024 0.000 0.207 13 L C 2.653 179.570 176.870 0.078 0.000 1.078 13 L CA 1.185 56.052 54.840 0.045 0.000 0.749 13 L CB -0.444 41.624 42.059 0.016 0.000 0.901 13 L HN 0.137 nan 8.230 nan 0.000 0.433 14 S N -0.617 115.125 115.700 0.069 0.000 2.402 14 S HA -0.159 4.297 4.470 -0.024 0.000 0.229 14 S C 1.948 176.653 174.600 0.175 0.000 1.021 14 S CA 1.168 59.440 58.200 0.119 0.000 0.974 14 S CB -0.026 63.216 63.200 0.069 0.000 0.800 14 S HN 0.311 nan 8.310 nan 0.000 0.484 15 K N 0.623 121.095 120.400 0.119 0.000 2.167 15 K HA 0.122 4.427 4.320 -0.024 0.000 0.203 15 K C 1.907 178.599 176.600 0.153 0.000 1.052 15 K CA 0.614 56.978 56.287 0.128 0.000 0.956 15 K CB -0.179 32.367 32.500 0.077 0.000 0.735 15 K HN 0.287 nan 8.250 nan 0.000 0.451 16 L N -0.076 121.223 121.223 0.126 0.000 2.017 16 L HA -0.233 4.093 4.340 -0.024 0.000 0.208 16 L C 2.469 179.429 176.870 0.149 0.000 1.073 16 L CA 1.317 56.221 54.840 0.108 0.000 0.745 16 L CB -0.537 41.572 42.059 0.084 0.000 0.894 16 L HN 0.198 nan 8.230 nan 0.000 0.432 17 Y N 0.255 120.585 120.300 0.049 0.000 2.145 17 Y HA -0.332 4.197 4.550 -0.035 0.000 0.286 17 Y C 2.826 178.763 175.900 0.062 0.000 1.145 17 Y CA 1.999 60.124 58.100 0.042 0.000 1.148 17 Y CB -0.602 37.885 38.460 0.045 0.000 0.981 17 Y HN 0.244 nan 8.280 nan 0.000 0.507 18 H N -0.137 118.897 119.070 -0.059 0.000 2.353 18 H HA -0.177 4.386 4.556 0.011 0.000 0.298 18 H C 2.043 177.296 175.328 -0.124 0.000 1.103 18 H CA 2.562 58.519 56.048 -0.153 0.000 1.293 18 H CB -0.519 29.220 29.762 -0.040 0.000 1.372 18 H HN 0.462 nan 8.280 nan 0.000 0.501 19 I N -0.784 119.721 120.570 -0.108 0.000 2.353 19 I HA -0.197 3.959 4.170 -0.024 0.000 0.248 19 I C 2.326 178.343 176.117 -0.166 0.000 1.119 19 I CA 1.060 62.261 61.300 -0.165 0.000 1.417 19 I CB -0.152 37.836 38.000 -0.021 0.000 1.078 19 I HN 0.226 nan 8.210 nan 0.000 0.421 20 S N 0.775 116.406 115.700 -0.115 0.000 2.402 20 S HA -0.117 4.339 4.470 -0.024 0.000 0.229 20 S C 1.716 176.221 174.600 -0.160 0.000 1.021 20 S CA 0.981 59.124 58.200 -0.095 0.000 0.974 20 S CB -0.288 62.893 63.200 -0.031 0.000 0.800 20 S HN 0.437 nan 8.310 nan 0.000 0.484 21 N N 1.643 120.177 118.700 -0.277 0.000 2.104 21 N HA -0.093 4.633 4.740 -0.024 0.000 0.190 21 N C 1.644 177.009 175.510 -0.241 0.000 1.024 21 N CA 0.983 53.858 53.050 -0.292 0.000 0.853 21 N CB -0.353 37.881 38.487 -0.421 0.000 1.008 21 N HN 0.474 nan 8.380 nan 0.000 0.424 22 E N 0.710 120.729 120.200 -0.302 0.000 2.051 22 E HA -0.076 4.260 4.350 -0.024 0.000 0.192 22 E C 2.116 178.625 176.600 -0.152 0.000 0.991 22 E CA 0.583 56.835 56.400 -0.246 0.000 0.799 22 E CB -0.218 29.294 29.700 -0.313 0.000 0.748 22 E HN 0.375 nan 8.360 nan 0.000 0.449 23 L N 0.378 121.521 121.223 -0.133 0.000 2.313 23 L HA -0.047 4.279 4.340 -0.024 0.000 0.214 23 L C 2.457 179.286 176.870 -0.068 0.000 1.119 23 L CA 0.522 55.313 54.840 -0.082 0.000 0.809 23 L CB -0.300 41.719 42.059 -0.066 0.000 0.933 23 L HN 0.061 nan 8.230 nan 0.000 0.449 24 A N 0.130 122.904 122.820 -0.077 0.000 1.930 24 A HA -0.212 4.094 4.320 -0.024 0.000 0.217 24 A C 2.426 179.976 177.584 -0.056 0.000 1.175 24 A CA 1.346 53.348 52.037 -0.058 0.000 0.627 24 A CB -0.455 18.507 19.000 -0.063 0.000 0.815 24 A HN 0.323 nan 8.150 nan 0.000 0.443 25 R N -0.199 120.258 120.500 -0.071 0.000 2.081 25 R HA -0.071 4.255 4.340 -0.024 0.000 0.235 25 R C 1.899 178.172 176.300 -0.045 0.000 1.131 25 R CA 1.747 57.812 56.100 -0.059 0.000 0.960 25 R CB -0.353 29.905 30.300 -0.071 0.000 0.856 25 R HN 0.540 nan 8.270 nan 0.000 0.436 26 I N 0.884 121.424 120.570 -0.048 0.000 2.202 26 I HA -0.258 3.897 4.170 -0.024 0.000 0.242 26 I C 2.660 178.759 176.117 -0.029 0.000 1.091 26 I CA 1.279 62.557 61.300 -0.037 0.000 1.368 26 I CB -0.298 37.678 38.000 -0.039 0.000 1.058 26 I HN 0.252 nan 8.210 nan 0.000 0.410 27 K N 1.645 122.027 120.400 -0.030 0.000 2.057 27 K HA -0.256 4.050 4.320 -0.024 0.000 0.207 27 K C 2.212 178.800 176.600 -0.020 0.000 1.049 27 K CA 1.585 57.859 56.287 -0.023 0.000 0.931 27 K CB -0.049 32.438 32.500 -0.023 0.000 0.714 27 K HN 0.117 nan 8.250 nan 0.000 0.440 28 K N 0.917 121.304 120.400 -0.023 0.000 1.991 28 K HA -0.162 4.144 4.320 -0.024 0.000 0.212 28 K C 2.218 178.808 176.600 -0.016 0.000 1.049 28 K CA 1.656 57.931 56.287 -0.019 0.000 0.932 28 K CB -0.210 32.278 32.500 -0.022 0.000 0.717 28 K HN 0.165 nan 8.250 nan 0.000 0.441 29 L N 0.723 121.935 121.223 -0.018 0.000 2.013 29 L HA -0.246 4.080 4.340 -0.024 0.000 0.212 29 L C 2.484 179.346 176.870 -0.013 0.000 1.073 29 L CA 0.865 55.695 54.840 -0.016 0.000 0.753 29 L CB -0.476 41.572 42.059 -0.018 0.000 0.890 29 L HN 0.229 nan 8.230 nan 0.000 0.432 30 L N -0.386 120.829 121.223 -0.014 0.000 2.083 30 L HA -0.033 4.292 4.340 -0.024 0.000 0.209 30 L C 1.673 178.537 176.870 -0.010 0.000 1.083 30 L CA 1.325 56.158 54.840 -0.011 0.000 0.752 30 L CB -1.385 40.667 42.059 -0.012 0.000 0.899 30 L HN 0.165 nan 8.230 nan 0.000 0.433 31 G N 0.000 108.794 108.800 -0.010 0.000 5.446 31 G HA2 0.000 3.946 3.960 -0.024 0.000 0.244 31 G HA3 0.000 3.946 3.960 -0.024 0.000 0.244 31 G CA 0.000 45.095 45.100 -0.008 0.000 0.502 31 G HN 0.000 nan 8.290 nan 0.000 0.925