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 1iwc_13_A DATA FIRST_RESID 1 DATA SEQUENCE MGKAENYELY QVELGPGPSG DMAAKMSKKK AGRG 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 M HA 0.000 4.471 4.480 -0.015 0.000 0.227 1 M C 0.000 176.291 176.300 -0.016 0.000 1.140 1 M CA 0.000 55.289 55.300 -0.018 0.000 0.988 1 M CB 0.000 32.592 32.600 -0.014 0.000 1.302 2 G N 0.322 109.110 108.800 -0.019 0.000 3.252 2 G HA2 0.453 4.409 3.960 -0.007 0.000 0.181 2 G HA3 0.453 4.403 3.960 -0.017 0.000 0.181 2 G C -0.900 173.998 174.900 -0.004 0.000 1.187 2 G CA -0.066 45.027 45.100 -0.012 0.000 0.886 2 G HN 0.048 8.322 8.290 -0.026 0.000 0.615 3 K N -1.035 119.369 120.400 0.006 0.000 2.474 3 K HA 0.109 4.440 4.320 0.018 0.000 0.202 3 K C -0.306 176.320 176.600 0.044 0.000 1.248 3 K CA -0.113 56.188 56.287 0.022 0.000 0.946 3 K CB 0.959 33.475 32.500 0.027 0.000 1.102 3 K HN 0.098 8.352 8.250 0.006 0.000 0.541 4 A N 0.059 122.907 122.820 0.046 0.000 2.832 4 A HA -0.225 4.158 4.320 0.106 0.000 0.280 4 A C 0.463 178.163 177.584 0.193 0.000 1.464 4 A CA 0.659 52.764 52.037 0.114 0.000 0.804 4 A CB -1.431 17.608 19.000 0.065 0.000 1.020 4 A HN -0.104 8.061 8.150 0.026 0.000 0.563 5 E N -0.354 119.918 120.200 0.119 0.000 1.998 5 E HA -0.430 3.977 4.350 0.094 0.000 0.196 5 E C 1.078 177.745 176.600 0.111 0.000 1.003 5 E CA 3.062 59.521 56.400 0.098 0.000 0.829 5 E CB -0.025 29.712 29.700 0.061 0.000 0.777 5 E HN 0.443 8.837 8.360 0.086 0.018 0.460 6 N N -2.018 116.740 118.700 0.097 0.000 2.417 6 N HA -0.227 4.555 4.740 0.070 0.000 0.187 6 N C 1.913 177.504 175.510 0.136 0.000 1.027 6 N CA 2.287 55.389 53.050 0.088 0.000 0.891 6 N CB -0.856 37.663 38.487 0.053 0.000 0.956 6 N HN 0.317 8.746 8.380 0.081 0.000 0.442 7 Y N 1.496 121.829 120.300 0.055 0.000 2.079 7 Y HA -0.384 4.219 4.550 0.088 0.000 0.267 7 Y C 1.647 177.603 175.900 0.093 0.000 1.104 7 Y CA 3.214 61.358 58.100 0.073 0.000 1.086 7 Y CB -0.017 38.471 38.460 0.046 0.000 0.989 7 Y HN -0.392 7.891 8.280 0.263 0.155 0.477 8 E N -0.789 119.246 120.200 -0.275 0.000 2.085 8 E HA -0.404 3.531 4.350 -0.692 0.000 0.194 8 E C 2.648 179.153 176.600 -0.158 0.000 0.994 8 E CA 2.885 59.076 56.400 -0.348 0.000 0.801 8 E CB -0.164 29.510 29.700 -0.043 0.000 0.743 8 E HN -0.771 7.743 8.360 0.256 0.000 0.453 9 L N -1.529 119.676 121.223 -0.031 0.000 2.034 9 L HA -0.466 3.872 4.340 -0.002 0.000 0.217 9 L C 2.199 179.091 176.870 0.037 0.000 1.077 9 L CA 3.139 57.986 54.840 0.012 0.000 0.769 9 L CB -0.303 41.786 42.059 0.049 0.000 0.890 9 L HN -0.182 8.057 8.230 0.015 0.000 0.435 10 Y N -2.056 118.179 120.300 -0.108 0.000 2.242 10 Y HA -0.497 4.015 4.550 -0.065 0.000 0.291 10 Y C 1.857 177.681 175.900 -0.128 0.000 1.137 10 Y CA 2.547 60.588 58.100 -0.098 0.000 1.181 10 Y CB -0.310 38.099 38.460 -0.085 0.000 0.989 10 Y HN -0.606 7.745 8.280 0.120 0.001 0.527 11 Q N -2.570 117.065 119.800 -0.274 0.000 2.226 11 Q HA -0.303 3.782 4.340 -0.425 0.000 0.204 11 Q C 1.350 177.198 176.000 -0.254 0.000 0.975 11 Q CA 2.684 58.280 55.803 -0.344 0.000 0.866 11 Q CB -0.280 28.250 28.738 -0.348 0.000 0.915 11 Q HN -0.697 7.328 8.270 -0.226 0.109 0.440 12 V N -2.230 117.577 119.914 -0.179 0.000 3.235 12 V HA -0.078 3.972 4.120 -0.117 0.000 0.259 12 V C 0.810 176.837 176.094 -0.112 0.000 1.133 12 V CA 1.144 63.373 62.300 -0.119 0.000 1.128 12 V CB 0.022 31.803 31.823 -0.071 0.000 0.757 12 V HN -0.059 7.892 8.190 -0.154 0.147 0.469 13 E N 0.194 120.315 120.200 -0.133 0.000 2.371 13 E HA -0.175 4.146 4.350 -0.048 0.000 0.194 13 E C 1.011 177.522 176.600 -0.149 0.000 1.012 13 E CA 1.691 58.038 56.400 -0.090 0.000 0.860 13 E CB -0.148 29.558 29.700 0.009 0.000 0.811 13 E HN -0.656 7.442 8.360 -0.161 0.165 0.502 14 L N -2.728 118.343 121.223 -0.254 0.000 2.549 14 L HA -0.143 4.068 4.340 -0.216 0.000 0.229 14 L C 1.215 178.009 176.870 -0.128 0.000 1.158 14 L CA 0.775 55.478 54.840 -0.228 0.000 0.842 14 L CB -0.793 41.094 42.059 -0.286 0.000 0.952 14 L HN -0.613 7.386 8.230 -0.310 0.045 0.452 15 G N 0.138 108.876 108.800 -0.103 0.000 2.593 15 G HA2 0.101 4.023 3.960 -0.064 0.000 0.212 15 G HA3 0.101 4.023 3.960 -0.062 0.000 0.212 15 G C -1.228 173.644 174.900 -0.047 0.000 1.934 15 G CA 0.569 45.629 45.100 -0.067 0.000 0.861 15 G HN -0.500 7.644 8.290 -0.112 0.078 0.629 16 P HA 0.066 4.473 4.420 -0.021 0.000 0.200 16 P C -0.701 176.588 177.300 -0.019 0.000 1.198 16 P CA -0.028 63.057 63.100 -0.024 0.000 0.892 16 P CB 0.738 32.425 31.700 -0.020 0.000 0.724 17 G N -1.143 107.648 108.800 -0.014 0.000 2.273 17 G HA2 0.003 3.963 3.960 -0.001 0.000 0.208 17 G HA3 0.003 3.963 3.960 0.000 0.000 0.208 17 G C -2.111 172.790 174.900 0.002 0.000 1.779 17 G CA -0.711 44.387 45.100 -0.003 0.000 1.173 17 G HN -0.242 8.038 8.290 -0.016 0.000 0.616 18 P HA 0.045 4.467 4.420 0.002 0.000 0.245 18 P C -0.909 176.397 177.300 0.009 0.000 1.212 18 P CA -0.102 63.001 63.100 0.004 0.000 0.774 18 P CB 0.625 32.327 31.700 0.004 0.000 0.999 19 S N 1.133 116.842 115.700 0.014 0.000 2.423 19 S HA -0.079 4.400 4.470 0.015 0.000 0.302 19 S C -0.261 174.346 174.600 0.011 0.000 1.143 19 S CA 0.580 58.790 58.200 0.016 0.000 1.080 19 S CB -0.409 62.804 63.200 0.023 0.000 1.081 19 S HN -0.413 7.814 8.310 0.015 0.092 0.522 20 G N 4.183 112.988 108.800 0.008 0.000 2.491 20 G HA2 -0.139 3.824 3.960 0.006 0.000 0.508 20 G HA3 -0.139 3.824 3.960 0.006 0.000 0.508 20 G C -1.971 172.931 174.900 0.005 0.000 1.143 20 G CA -0.271 44.832 45.100 0.006 0.000 1.277 20 G HN -0.275 8.020 8.290 0.008 0.000 0.599 21 D N 1.185 121.587 120.400 0.004 0.000 2.651 21 D HA 0.119 4.760 4.640 0.002 0.000 0.280 21 D C 0.577 176.878 176.300 0.003 0.000 1.496 21 D CA 0.107 54.108 54.000 0.003 0.000 0.792 21 D CB 0.288 41.090 40.800 0.003 0.000 1.144 21 D HN -0.064 8.309 8.370 0.004 0.000 0.470 22 M N -0.377 119.225 119.600 0.003 0.000 2.561 22 M HA 0.050 4.531 4.480 0.002 0.000 0.238 22 M C 0.873 177.174 176.300 0.002 0.000 1.131 22 M CA 0.616 55.918 55.300 0.002 0.000 1.046 22 M CB 0.128 32.729 32.600 0.003 0.000 1.532 22 M HN -0.080 8.212 8.290 0.003 0.000 0.497 23 A N -0.607 122.214 122.820 0.002 0.000 1.984 23 A HA 0.002 4.323 4.320 0.001 0.000 0.214 23 A C 1.028 178.613 177.584 0.001 0.000 1.173 23 A CA 2.344 54.382 52.037 0.001 0.000 0.673 23 A CB -0.663 18.338 19.000 0.001 0.000 0.830 23 A HN -0.119 7.958 8.150 0.002 0.074 0.453 24 A N -0.854 121.966 122.820 0.001 0.000 1.843 24 A HA -0.218 4.103 4.320 0.001 0.000 0.213 24 A C 1.819 179.403 177.584 0.001 0.000 1.202 24 A CA 2.757 54.795 52.037 0.001 0.000 0.607 24 A CB -0.796 18.205 19.000 0.001 0.000 0.847 24 A HN -0.039 8.111 8.150 0.001 0.000 0.445 25 K N -2.098 118.303 120.400 0.001 0.000 2.160 25 K HA -0.342 3.979 4.320 0.001 0.000 0.206 25 K C 2.498 179.099 176.600 0.001 0.000 1.047 25 K CA 3.221 59.509 56.287 0.001 0.000 0.930 25 K CB -0.309 32.192 32.500 0.002 0.000 0.720 25 K HN -0.542 7.709 8.250 0.001 0.000 0.450 26 M N -1.411 118.190 119.600 0.001 0.000 2.099 26 M HA -0.215 4.266 4.480 0.001 0.000 0.262 26 M C 2.133 178.433 176.300 0.001 0.000 1.067 26 M CA 3.504 58.804 55.300 0.001 0.000 1.124 26 M CB -0.842 31.758 32.600 0.001 0.000 1.353 26 M HN -0.601 7.665 8.290 0.001 0.024 0.410 27 S N -0.728 114.973 115.700 0.001 0.000 2.359 27 S HA -0.350 4.120 4.470 0.001 0.000 0.224 27 S C 1.214 175.815 174.600 0.001 0.000 1.035 27 S CA 3.351 61.552 58.200 0.001 0.000 1.018 27 S CB -0.233 62.967 63.200 0.000 0.000 0.876 27 S HN -0.642 7.593 8.310 0.001 0.075 0.448 28 K N -1.582 118.818 120.400 0.001 0.000 2.097 28 K HA -0.255 4.066 4.320 0.000 0.000 0.206 28 K C 2.607 179.207 176.600 0.001 0.000 1.049 28 K CA 2.321 58.609 56.287 0.001 0.000 0.933 28 K CB 0.323 32.824 32.500 0.001 0.000 0.717 28 K HN -0.451 7.800 8.250 0.001 0.000 0.442 29 K N -2.491 117.910 120.400 0.001 0.000 2.057 29 K HA -0.208 4.112 4.320 0.001 0.000 0.207 29 K C 1.491 178.091 176.600 0.001 0.000 1.049 29 K CA 2.234 58.522 56.287 0.001 0.000 0.931 29 K CB 0.413 32.914 32.500 0.001 0.000 0.714 29 K HN -0.492 7.672 8.250 0.001 0.087 0.440 30 K N -2.145 118.255 120.400 0.001 0.000 2.753 30 K HA 0.166 4.486 4.320 0.001 0.000 0.185 30 K C -1.947 174.653 176.600 0.000 0.000 1.071 30 K CA -0.766 55.521 56.287 0.001 0.000 0.999 30 K CB -0.558 31.942 32.500 0.001 0.000 1.244 30 K HN -0.411 7.758 8.250 0.001 0.082 0.594 31 A N 2.240 125.060 122.820 0.000 0.000 1.845 31 A HA 0.263 4.583 4.320 0.000 0.000 0.188 31 A C -0.923 176.662 177.584 0.000 0.000 2.173 31 A CA 0.329 52.367 52.037 0.000 0.000 1.255 31 A CB 0.669 19.669 19.000 0.000 0.000 0.999 31 A HN 0.232 8.382 8.150 0.000 0.000 0.634 32 G N 0.098 108.898 108.800 0.000 0.000 3.144 32 G HA2 -0.329 3.631 3.960 0.000 0.000 0.247 32 G HA3 -0.329 3.631 3.960 0.000 0.000 0.247 32 G C -0.914 173.986 174.900 0.000 0.000 0.899 32 G CA -0.296 44.804 45.100 0.000 0.000 0.822 32 G HN 0.182 8.472 8.290 0.000 0.000 0.362 33 R N 1.443 121.943 120.500 0.000 0.000 2.694 33 R HA -0.004 4.336 4.340 0.000 0.000 0.268 33 R C 0.664 176.964 176.300 0.000 0.000 1.061 33 R CA 0.307 56.407 56.100 0.000 0.000 1.133 33 R CB 0.710 31.010 30.300 -0.000 0.000 1.020 33 R HN -0.099 8.171 8.270 0.000 0.000 0.475 34 G N 0.000 108.800 108.800 0.000 0.000 5.446 34 G HA2 0.000 nan 3.960 nan 0.000 0.244 34 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 34 G CA 0.000 45.100 45.100 0.000 0.000 0.502 34 G HN 0.000 8.290 8.290 -0.000 0.000 0.925