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 2esy_1_A DATA FIRST_RESID 1 DATA SEQUENCE SPPDYSAAPR GRFGIPFFPV HLKRLLILLL L 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 S HA 0.000 4.468 4.470 -0.003 0.000 0.327 1 S C 0.000 174.599 174.600 -0.001 0.000 1.055 1 S CA 0.000 58.196 58.200 -0.007 0.000 1.107 1 S CB 0.000 63.190 63.200 -0.016 0.000 0.593 2 P HA 0.268 4.694 4.420 0.011 0.000 0.271 2 P C -2.169 175.134 177.300 0.004 0.000 1.238 2 P CA -0.446 62.661 63.100 0.012 0.000 0.794 2 P CB -0.215 31.500 31.700 0.025 0.000 0.959 3 P HA 0.034 4.446 4.420 -0.012 0.000 0.273 3 P C -1.655 175.645 177.300 -0.000 0.000 1.250 3 P CA -0.325 62.778 63.100 0.004 0.000 0.793 3 P CB 0.804 32.516 31.700 0.019 0.000 1.011 4 D N -1.518 118.855 120.400 -0.045 0.000 2.689 4 D HA 0.066 4.601 4.640 -0.175 0.000 0.255 4 D C -1.147 175.114 176.300 -0.065 0.000 1.113 4 D CA -0.806 53.090 54.000 -0.174 0.000 1.115 4 D CB 1.917 42.538 40.800 -0.298 0.000 1.334 4 D HN 0.337 8.681 8.370 -0.045 0.000 0.621 5 Y N -6.009 114.299 120.300 0.012 0.000 2.738 5 Y HA 0.354 4.913 4.550 0.015 0.000 0.249 5 Y C -0.559 175.352 175.900 0.018 0.000 1.153 5 Y CA -1.268 56.842 58.100 0.015 0.000 1.165 5 Y CB 0.340 38.809 38.460 0.015 0.000 1.235 5 Y HN -0.295 7.358 8.280 -1.046 0.000 0.559 6 S N 2.386 118.042 115.700 -0.073 0.000 2.653 6 S HA -0.163 4.318 4.470 0.018 0.000 0.233 6 S C 0.679 175.305 174.600 0.042 0.000 0.970 6 S CA 1.272 59.459 58.200 -0.022 0.000 0.947 6 S CB -0.179 62.971 63.200 -0.083 0.000 0.771 6 S HN 0.114 8.718 8.310 -0.187 -0.406 0.538 7 A N 1.960 124.820 122.820 0.067 0.000 2.897 7 A HA -0.032 4.317 4.320 0.048 0.000 0.287 7 A C -0.761 176.872 177.584 0.082 0.000 1.748 7 A CA -0.756 51.320 52.037 0.065 0.000 1.397 7 A CB -1.461 17.578 19.000 0.064 0.000 1.049 7 A HN -0.382 7.698 8.150 0.090 0.124 0.592 8 A N 6.241 129.106 122.820 0.076 0.000 2.583 8 A HA -0.053 4.328 4.320 0.102 0.000 0.249 8 A C -1.142 176.491 177.584 0.082 0.000 1.035 8 A CA -1.306 50.782 52.037 0.085 0.000 0.777 8 A CB -0.501 18.544 19.000 0.075 0.000 0.942 8 A HN -0.170 7.976 8.150 0.063 0.042 0.516 9 P HA 0.053 4.512 4.420 0.066 0.000 0.272 9 P C -1.650 175.687 177.300 0.061 0.000 1.240 9 P CA -0.226 62.919 63.100 0.074 0.000 0.791 9 P CB 1.015 32.765 31.700 0.084 0.000 0.978 10 R N -0.994 119.529 120.500 0.038 0.000 2.663 10 R HA 0.022 4.363 4.340 0.001 0.000 0.267 10 R C 0.264 176.555 176.300 -0.015 0.000 1.038 10 R CA -0.657 55.449 56.100 0.010 0.000 0.886 10 R CB 0.995 31.306 30.300 0.019 0.000 1.249 10 R HN 0.107 8.400 8.270 0.038 0.000 0.463 11 G N -0.126 108.641 108.800 -0.054 0.000 2.196 11 G HA2 -0.286 3.615 3.960 -0.098 0.000 0.268 11 G HA3 -0.286 3.645 3.960 -0.048 0.000 0.268 11 G C -0.901 173.930 174.900 -0.114 0.000 0.975 11 G CA 0.212 45.266 45.100 -0.077 0.000 0.648 11 G HN 0.219 8.467 8.290 -0.069 0.000 0.538 12 R N -1.419 119.013 120.500 -0.114 0.000 2.658 12 R HA 0.036 4.158 4.340 -0.364 0.000 0.287 12 R C -1.486 174.795 176.300 -0.033 0.000 1.209 12 R CA -1.197 54.816 56.100 -0.144 0.000 1.046 12 R CB 1.298 31.608 30.300 0.016 0.000 1.247 12 R HN -0.391 7.755 8.270 -0.077 0.078 0.405 13 F N 0.758 120.694 119.950 -0.022 0.000 2.305 13 F HA -0.291 4.214 4.527 -0.037 0.000 0.161 13 F C -0.606 175.191 175.800 -0.006 0.000 1.027 13 F CA 0.918 58.904 58.000 -0.023 0.000 0.799 13 F CB -0.854 38.133 39.000 -0.021 0.000 0.735 13 F HN 0.136 7.879 8.300 -0.927 0.000 0.809 14 G N -0.362 108.492 108.800 0.090 0.000 2.663 14 G HA2 0.632 4.665 3.960 0.122 0.000 0.299 14 G HA3 0.632 4.693 3.960 0.076 -0.056 0.299 14 G C -2.667 172.290 174.900 0.096 0.000 1.372 14 G CA -0.419 44.737 45.100 0.093 0.000 0.781 14 G HN -0.290 8.008 8.290 0.013 0.000 0.491 15 I N 2.506 123.161 120.570 0.143 0.000 2.412 15 I HA 0.239 4.659 4.170 0.416 0.000 0.279 15 I C -1.527 174.687 176.117 0.161 0.000 1.063 15 I CA -2.455 58.998 61.300 0.254 0.000 1.193 15 I CB 0.918 39.066 38.000 0.247 0.000 1.370 15 I HN -0.144 8.137 8.210 0.118 0.000 0.479 16 P HA 0.160 4.574 4.420 -0.011 0.000 0.307 16 P C 0.520 177.797 177.300 -0.038 0.000 1.306 16 P CA -1.241 61.819 63.100 -0.067 0.000 0.742 16 P CB 0.758 32.261 31.700 -0.330 0.000 1.349 17 F N -4.730 115.287 119.950 0.112 0.000 2.753 17 F HA -0.053 4.453 4.527 -0.034 0.000 0.299 17 F C 0.050 175.901 175.800 0.085 0.000 1.265 17 F CA -0.932 57.094 58.000 0.043 0.000 1.453 17 F CB -2.699 36.320 39.000 0.031 0.000 1.118 17 F HN 0.089 8.088 8.300 -0.502 0.000 0.579 18 F N -0.172 119.754 119.950 -0.041 0.000 2.115 18 F HA -0.182 4.441 4.527 0.160 0.000 0.300 18 F C -0.852 175.051 175.800 0.171 0.000 1.092 18 F CA 2.800 60.842 58.000 0.070 0.000 1.245 18 F CB -3.160 35.820 39.000 -0.034 0.000 0.995 18 F HN -0.313 7.932 8.300 0.135 0.136 0.481 19 P HA -0.170 4.187 4.420 -0.105 0.000 0.234 19 P C 1.260 178.520 177.300 -0.067 0.000 1.167 19 P CA 1.755 64.680 63.100 -0.291 0.000 0.763 19 P CB -0.794 30.605 31.700 -0.502 0.000 0.835 20 V N 1.278 121.172 119.914 -0.033 0.000 2.219 20 V HA -0.662 3.400 4.120 -0.095 0.000 0.248 20 V C 1.683 177.720 176.094 -0.095 0.000 1.053 20 V CA 4.882 67.117 62.300 -0.108 0.000 1.009 20 V CB -0.221 31.473 31.823 -0.215 0.000 0.636 20 V HN 0.084 8.227 8.190 0.023 0.061 0.445 21 H N -1.575 117.560 119.070 0.108 0.000 2.352 21 H HA -0.310 4.292 4.556 0.077 0.000 0.299 21 H C 2.818 178.190 175.328 0.074 0.000 1.097 21 H CA 3.204 59.310 56.048 0.096 0.000 1.311 21 H CB -0.295 29.547 29.762 0.132 0.000 1.377 21 H HN -0.646 7.607 8.280 -0.046 0.000 0.504 22 L N -1.831 119.514 121.223 0.202 0.000 2.027 22 L HA -0.212 4.206 4.340 0.129 0.000 0.206 22 L C 1.991 178.904 176.870 0.073 0.000 1.074 22 L CA 1.998 56.918 54.840 0.134 0.000 0.745 22 L CB -1.338 40.813 42.059 0.154 0.000 0.898 22 L HN -0.540 7.842 8.230 0.253 0.000 0.433 23 K N -0.617 119.806 120.400 0.038 0.000 2.209 23 K HA -0.382 3.948 4.320 0.016 0.000 0.204 23 K C 2.261 178.867 176.600 0.009 0.000 1.048 23 K CA 3.304 59.597 56.287 0.010 0.000 0.940 23 K CB -0.159 32.330 32.500 -0.018 0.000 0.729 23 K HN 0.302 8.460 8.250 0.030 0.111 0.451 24 R N -1.277 119.230 120.500 0.012 0.000 2.115 24 R HA -0.233 4.106 4.340 -0.002 0.000 0.230 24 R C 1.842 178.160 176.300 0.029 0.000 1.111 24 R CA 2.914 59.021 56.100 0.011 0.000 0.976 24 R CB -0.241 30.060 30.300 0.001 0.000 0.870 24 R HN 0.200 8.280 8.270 0.016 0.200 0.445 25 L N -0.323 120.928 121.223 0.047 0.000 1.994 25 L HA -0.255 4.110 4.340 0.042 0.000 0.208 25 L C 1.603 178.491 176.870 0.031 0.000 1.071 25 L CA 2.880 57.747 54.840 0.044 0.000 0.745 25 L CB -0.260 41.833 42.059 0.057 0.000 0.892 25 L HN -0.498 7.627 8.230 0.060 0.141 0.431 26 L N -0.815 120.425 121.223 0.028 0.000 2.046 26 L HA -0.350 4.002 4.340 0.021 0.000 0.208 26 L C 1.866 178.744 176.870 0.013 0.000 1.077 26 L CA 3.225 58.077 54.840 0.020 0.000 0.747 26 L CB -0.336 41.734 42.059 0.018 0.000 0.896 26 L HN -0.361 7.889 8.230 0.034 0.000 0.432 27 I N -1.172 119.404 120.570 0.009 0.000 2.226 27 I HA -0.527 3.645 4.170 0.002 0.000 0.245 27 I C 1.917 178.038 176.117 0.006 0.000 1.100 27 I CA 4.460 65.762 61.300 0.004 0.000 1.374 27 I CB -0.319 37.680 38.000 -0.002 0.000 1.057 27 I HN 0.251 8.359 8.210 0.010 0.108 0.413 28 L N -0.374 120.855 121.223 0.010 0.000 2.017 28 L HA -0.309 4.036 4.340 0.008 0.000 0.208 28 L C 1.826 178.703 176.870 0.011 0.000 1.073 28 L CA 3.103 57.950 54.840 0.011 0.000 0.745 28 L CB -0.640 41.429 42.059 0.016 0.000 0.894 28 L HN -0.403 7.835 8.230 0.014 0.000 0.432 29 L N -0.905 120.326 121.223 0.014 0.000 1.990 29 L HA -0.420 3.928 4.340 0.013 0.000 0.213 29 L C 1.741 178.617 176.870 0.009 0.000 1.072 29 L CA 2.781 57.628 54.840 0.013 0.000 0.755 29 L CB 0.209 42.277 42.059 0.015 0.000 0.889 29 L HN 0.012 8.252 8.230 0.016 0.000 0.432 30 L N -1.724 119.504 121.223 0.008 0.000 2.046 30 L HA -0.210 4.134 4.340 0.006 0.000 0.208 30 L C 0.863 177.735 176.870 0.004 0.000 1.077 30 L CA 2.110 56.953 54.840 0.005 0.000 0.747 30 L CB 0.495 42.556 42.059 0.004 0.000 0.896 30 L HN -0.410 7.825 8.230 0.009 0.000 0.432 31 L N 0.000 121.226 121.223 0.004 0.000 2.949 31 L HA 0.000 4.341 4.340 0.002 0.000 0.249 31 L CA 0.000 54.842 54.840 0.003 0.000 0.813 31 L CB 0.000 42.061 42.059 0.003 0.000 0.961 31 L HN 0.000 8.053 8.230 0.005 0.180 0.502