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 2jx6_1_A DATA FIRST_RESID 1 DATA SEQUENCE GLWSKIKAAG KEAAKAAAKA AGKAALNAVS EAV 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.906 3.960 -0.090 0.000 0.244 1 G C 0.000 174.859 174.900 -0.068 0.000 0.946 1 G CA 0.000 45.049 45.100 -0.086 0.000 0.502 2 L N -0.921 120.249 121.223 -0.089 0.000 2.672 2 L HA 0.213 4.568 4.340 0.026 0.000 0.256 2 L C -1.900 174.974 176.870 0.007 0.000 0.946 2 L CA -0.104 54.730 54.840 -0.011 0.000 0.889 2 L CB 2.302 44.371 42.059 0.016 0.000 1.441 2 L HN -0.373 7.773 8.230 -0.141 0.000 0.418 3 W N 3.748 125.048 121.300 -0.000 0.000 3.213 3 W HA 0.210 4.870 4.660 -0.000 0.000 0.430 3 W C -0.730 175.789 176.519 -0.000 0.000 0.975 3 W CA -1.749 55.596 57.345 -0.000 0.000 2.015 3 W CB -0.400 29.060 29.460 -0.000 0.000 1.047 3 W HN 0.384 8.735 8.180 0.285 0.000 0.797 4 S N -0.942 114.878 115.700 0.200 0.000 3.323 4 S HA -0.370 4.153 4.470 0.088 0.000 0.637 4 S C -1.017 173.648 174.600 0.108 0.000 2.667 4 S CA 1.403 59.679 58.200 0.126 0.000 2.852 4 S CB 0.420 63.693 63.200 0.123 0.000 0.331 4 S HN -0.357 7.945 8.310 0.146 0.095 1.796 5 K N -2.171 118.269 120.400 0.067 0.000 3.035 5 K HA 0.017 4.359 4.320 0.036 0.000 0.186 5 K C -0.432 176.183 176.600 0.025 0.000 1.903 5 K CA 0.333 56.645 56.287 0.041 0.000 1.445 5 K CB 1.075 33.598 32.500 0.038 0.000 2.187 5 K HN -0.090 8.195 8.250 0.059 0.000 0.619 6 I N 2.261 122.846 120.570 0.026 0.000 2.779 6 I HA 0.136 4.314 4.170 0.013 0.000 0.294 6 I C -1.265 174.864 176.117 0.020 0.000 1.241 6 I CA -0.590 60.721 61.300 0.018 0.000 1.069 6 I CB -0.198 37.811 38.000 0.015 0.000 1.772 6 I HN -0.072 8.156 8.210 0.031 0.000 0.582 7 K N 3.192 123.606 120.400 0.023 0.000 2.273 7 K HA -0.015 4.318 4.320 0.022 0.000 0.206 7 K C 1.075 177.686 176.600 0.018 0.000 1.072 7 K CA 1.780 58.082 56.287 0.024 0.000 0.953 7 K CB 0.354 32.876 32.500 0.036 0.000 1.043 7 K HN -0.097 8.167 8.250 0.023 0.000 0.477 8 A N -0.549 122.280 122.820 0.015 0.000 2.019 8 A HA -0.158 4.169 4.320 0.011 0.000 0.219 8 A C 1.664 179.252 177.584 0.006 0.000 1.164 8 A CA 2.456 54.499 52.037 0.009 0.000 0.644 8 A CB -1.055 17.947 19.000 0.004 0.000 0.805 8 A HN 0.339 8.498 8.150 0.016 0.000 0.449 9 A N -2.298 120.525 122.820 0.006 0.000 1.854 9 A HA -0.208 4.114 4.320 0.002 0.000 0.214 9 A C 2.083 179.670 177.584 0.005 0.000 1.192 9 A CA 2.637 54.676 52.037 0.004 0.000 0.611 9 A CB -0.713 18.289 19.000 0.003 0.000 0.832 9 A HN -0.019 8.108 8.150 0.007 0.026 0.442 10 G N -1.975 106.830 108.800 0.007 0.000 2.421 10 G HA2 -0.404 3.560 3.960 0.006 0.000 0.216 10 G HA3 -0.404 3.562 3.960 0.009 0.000 0.216 10 G C 1.338 176.242 174.900 0.007 0.000 1.171 10 G CA 1.699 46.803 45.100 0.007 0.000 0.775 10 G HN -0.203 8.092 8.290 0.009 0.000 0.543 11 K N 0.208 120.613 120.400 0.009 0.000 2.218 11 K HA -0.296 4.029 4.320 0.008 0.000 0.205 11 K C 1.899 178.502 176.600 0.006 0.000 1.046 11 K CA 2.915 59.207 56.287 0.008 0.000 0.933 11 K CB -0.016 32.490 32.500 0.011 0.000 0.728 11 K HN -0.166 8.091 8.250 0.010 0.000 0.454 12 E N -3.766 116.437 120.200 0.005 0.000 2.364 12 E HA -0.028 4.324 4.350 0.004 0.000 0.196 12 E C 0.580 177.182 176.600 0.003 0.000 0.990 12 E CA 0.941 57.343 56.400 0.004 0.000 0.886 12 E CB 0.500 30.201 29.700 0.003 0.000 0.866 12 E HN -0.830 7.374 8.360 0.006 0.159 0.493 13 A N -0.947 121.875 122.820 0.004 0.000 1.821 13 A HA -0.165 4.156 4.320 0.002 0.000 0.215 13 A C 1.713 179.299 177.584 0.003 0.000 1.216 13 A CA 2.597 54.636 52.037 0.003 0.000 0.615 13 A CB -0.268 18.735 19.000 0.004 0.000 0.862 13 A HN 0.032 7.966 8.150 0.004 0.219 0.450 14 A N -2.592 120.230 122.820 0.004 0.000 1.948 14 A HA -0.246 4.076 4.320 0.003 0.000 0.220 14 A C 1.317 178.902 177.584 0.003 0.000 1.177 14 A CA 2.470 54.509 52.037 0.003 0.000 0.636 14 A CB -0.459 18.543 19.000 0.004 0.000 0.815 14 A HN -0.367 7.786 8.150 0.004 0.000 0.449 15 K N -1.362 119.040 120.400 0.003 0.000 2.408 15 K HA -0.187 4.135 4.320 0.003 0.000 0.231 15 K C -1.518 175.084 176.600 0.002 0.000 1.261 15 K CA 0.156 56.445 56.287 0.003 0.000 1.193 15 K CB -1.733 30.769 32.500 0.004 0.000 1.431 15 K HN -0.180 8.059 8.250 0.004 0.013 0.243 16 A N 1.321 124.142 122.820 0.002 0.000 3.445 16 A HA 0.050 4.370 4.320 0.002 0.000 0.184 16 A C -0.191 177.394 177.584 0.001 0.000 1.331 16 A CA 1.656 53.694 52.037 0.002 0.000 1.364 16 A CB -0.218 18.783 19.000 0.001 0.000 1.117 16 A HN 0.497 8.593 8.150 0.002 0.056 0.502 17 A N 0.755 123.576 122.820 0.002 0.000 1.859 17 A HA -0.392 3.929 4.320 0.001 0.000 0.217 17 A C 1.374 178.958 177.584 0.001 0.000 1.198 17 A CA 3.503 55.541 52.037 0.001 0.000 0.629 17 A CB -0.541 18.459 19.000 0.002 0.000 0.830 17 A HN -0.113 8.038 8.150 0.002 0.000 0.446 18 A N -2.148 120.673 122.820 0.002 0.000 1.884 18 A HA -0.467 3.854 4.320 0.002 0.000 0.219 18 A C 2.158 179.743 177.584 0.001 0.000 1.197 18 A CA 3.325 55.363 52.037 0.002 0.000 0.637 18 A CB -0.827 18.174 19.000 0.002 0.000 0.827 18 A HN -0.155 7.996 8.150 0.002 0.000 0.450 19 K N -1.456 118.945 120.400 0.002 0.000 1.991 19 K HA -0.273 4.048 4.320 0.001 0.000 0.207 19 K C 2.280 178.880 176.600 0.001 0.000 1.045 19 K CA 2.788 59.075 56.287 0.001 0.000 0.937 19 K CB -0.415 32.086 32.500 0.001 0.000 0.720 19 K HN -0.294 7.957 8.250 0.002 0.000 0.438 20 A N -1.348 121.473 122.820 0.001 0.000 2.032 20 A HA -0.284 4.036 4.320 0.001 0.000 0.221 20 A C 1.999 179.584 177.584 0.001 0.000 1.165 20 A CA 2.700 54.738 52.037 0.001 0.000 0.645 20 A CB -1.002 17.999 19.000 0.001 0.000 0.807 20 A HN 0.154 8.304 8.150 0.001 0.000 0.453 21 A N -2.410 120.411 122.820 0.001 0.000 1.832 21 A HA -0.214 4.106 4.320 0.001 0.000 0.214 21 A C 2.237 179.822 177.584 0.001 0.000 1.200 21 A CA 2.861 54.899 52.037 0.001 0.000 0.610 21 A CB -0.534 18.466 19.000 0.001 0.000 0.842 21 A HN 0.525 8.543 8.150 0.001 0.132 0.444 22 G N -2.370 106.431 108.800 0.001 0.000 2.479 22 G HA2 -0.417 3.544 3.960 0.001 0.000 0.220 22 G HA3 -0.417 3.544 3.960 0.001 0.000 0.220 22 G C 1.148 176.048 174.900 0.001 0.000 1.115 22 G CA 1.689 46.789 45.100 0.001 0.000 0.757 22 G HN -0.492 7.798 8.290 0.001 0.000 0.560 23 K N 2.463 122.864 120.400 0.001 0.000 1.969 23 K HA -0.340 3.980 4.320 0.001 0.000 0.216 23 K C 1.935 178.535 176.600 0.001 0.000 1.048 23 K CA 2.743 59.031 56.287 0.001 0.000 0.948 23 K CB -0.371 32.129 32.500 0.001 0.000 0.726 23 K HN -0.204 7.912 8.250 0.001 0.134 0.442 24 A N -2.502 120.319 122.820 0.001 0.000 2.084 24 A HA -0.246 4.074 4.320 0.000 0.000 0.221 24 A C 2.096 179.680 177.584 0.000 0.000 1.161 24 A CA 2.559 54.596 52.037 0.000 0.000 0.653 24 A CB -0.976 18.024 19.000 0.000 0.000 0.802 24 A HN -0.589 7.562 8.150 0.001 0.000 0.457 25 A N -0.765 122.055 122.820 0.001 0.000 1.835 25 A HA -0.332 3.989 4.320 0.001 0.000 0.215 25 A C 1.835 179.420 177.584 0.001 0.000 1.199 25 A CA 2.897 54.934 52.037 0.001 0.000 0.615 25 A CB -0.807 18.194 19.000 0.001 0.000 0.838 25 A HN -0.697 7.306 8.150 0.001 0.147 0.444 26 L N -2.176 119.047 121.223 0.001 0.000 2.043 26 L HA -0.476 3.865 4.340 0.001 0.000 0.212 26 L C 2.431 179.301 176.870 0.000 0.000 1.075 26 L CA 3.636 58.476 54.840 0.001 0.000 0.752 26 L CB -0.502 41.558 42.059 0.001 0.000 0.891 26 L HN -0.388 7.843 8.230 0.001 0.000 0.432 27 N N -2.451 116.249 118.700 0.000 0.000 2.289 27 N HA -0.335 4.405 4.740 0.000 0.000 0.184 27 N C 1.534 177.045 175.510 0.000 0.000 1.016 27 N CA 3.098 56.148 53.050 0.000 0.000 0.872 27 N CB 0.038 38.525 38.487 0.000 0.000 0.973 27 N HN -0.468 7.909 8.380 0.000 0.004 0.433 28 A N 0.275 123.095 122.820 0.000 0.000 1.825 28 A HA -0.266 4.054 4.320 0.000 0.000 0.214 28 A C 1.662 179.246 177.584 0.000 0.000 1.206 28 A CA 2.712 54.749 52.037 0.000 0.000 0.609 28 A CB -0.319 18.681 19.000 0.000 0.000 0.851 28 A HN -0.513 7.488 8.150 0.000 0.150 0.445 29 V N -1.530 118.384 119.914 0.000 0.000 2.332 29 V HA -0.470 3.650 4.120 0.000 0.000 0.248 29 V C 2.318 178.413 176.094 0.000 0.000 1.055 29 V CA 3.025 65.326 62.300 0.000 0.000 1.038 29 V CB -1.266 30.557 31.823 0.000 0.000 0.651 29 V HN -0.530 7.660 8.190 0.000 0.000 0.450 30 S N -1.202 114.498 115.700 0.000 0.000 2.440 30 S HA -0.270 4.200 4.470 0.000 0.000 0.238 30 S C 1.143 175.743 174.600 0.000 0.000 1.010 30 S CA 3.387 61.587 58.200 0.000 0.000 0.972 30 S CB -0.325 62.876 63.200 0.000 0.000 0.774 30 S HN -0.149 8.162 8.310 0.000 0.000 0.501 31 E N 0.389 120.590 120.200 0.000 0.000 2.318 31 E HA -0.065 4.285 4.350 0.000 0.000 0.193 31 E C 0.157 176.757 176.600 0.000 0.000 0.998 31 E CA 0.702 57.102 56.400 0.000 0.000 0.859 31 E CB 0.436 30.136 29.700 0.000 0.000 0.812 31 E HN -0.423 7.760 8.360 0.000 0.177 0.492 32 A N -0.267 122.553 122.820 0.000 0.000 1.975 32 A HA -0.068 4.252 4.320 0.000 0.000 0.215 32 A C 0.622 178.206 177.584 0.000 0.000 1.170 32 A CA 0.629 52.666 52.037 0.000 0.000 0.656 32 A CB 0.613 19.614 19.000 0.000 0.000 0.821 32 A HN -0.438 7.590 8.150 0.000 0.122 0.449 33 V N 0.000 119.914 119.914 0.000 0.000 2.409 33 V HA 0.000 4.120 4.120 0.000 0.000 0.244 33 V CA 0.000 62.300 62.300 0.000 0.000 1.235 33 V CB 0.000 31.823 31.823 0.000 0.000 1.184 33 V HN 0.000 8.190 8.190 0.000 0.000 0.556