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 2zt9_1_E DATA FIRST_RESID 1 DATA SEQUENCE MLAIVAYIGF LALFTGIAAG LLFGLRSAKI 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.321 176.300 0.035 0.000 1.140 1 M CA 0.000 55.315 55.300 0.024 0.000 0.988 1 M CB 0.000 32.611 32.600 0.018 0.000 1.302 2 L N 2.088 123.330 121.223 0.033 0.000 2.046 2 L HA 0.111 4.451 4.340 -0.000 0.000 0.208 2 L C 2.224 179.129 176.870 0.059 0.000 1.077 2 L CA 2.840 57.704 54.840 0.040 0.000 0.747 2 L CB -0.963 41.115 42.059 0.032 0.000 0.896 2 L HN 0.455 nan 8.230 nan 0.000 0.432 3 A N 0.303 123.155 122.820 0.054 0.000 1.849 3 A HA -0.267 4.053 4.320 -0.000 0.000 0.217 3 A C 2.276 179.921 177.584 0.101 0.000 1.202 3 A CA 2.580 54.658 52.037 0.067 0.000 0.629 3 A CB -1.131 17.887 19.000 0.030 0.000 0.834 3 A HN 0.520 nan 8.150 nan 0.000 0.447 4 I N -0.519 120.094 120.570 0.072 0.000 2.118 4 I HA -0.270 3.900 4.170 -0.000 0.000 0.241 4 I C 2.422 178.628 176.117 0.150 0.000 1.070 4 I CA 1.591 62.952 61.300 0.100 0.000 1.327 4 I CB -0.554 37.481 38.000 0.058 0.000 1.034 4 I HN 0.194 nan 8.210 nan 0.000 0.405 5 V N 1.110 121.087 119.914 0.105 0.000 2.255 5 V HA -0.343 3.777 4.120 -0.000 0.000 0.247 5 V C 2.750 178.914 176.094 0.117 0.000 1.051 5 V CA 2.188 64.544 62.300 0.094 0.000 1.018 5 V CB -1.146 30.713 31.823 0.059 0.000 0.641 5 V HN 0.534 nan 8.190 nan 0.000 0.445 6 A N -1.058 121.838 122.820 0.126 0.000 1.908 6 A HA -0.295 4.025 4.320 -0.000 0.000 0.218 6 A C 2.153 179.878 177.584 0.235 0.000 1.181 6 A CA 2.306 54.428 52.037 0.143 0.000 0.627 6 A CB -0.832 18.247 19.000 0.132 0.000 0.818 6 A HN 0.656 nan 8.150 nan 0.000 0.445 7 Y N 1.127 121.505 120.300 0.129 0.000 2.049 7 Y HA -0.266 4.284 4.550 -0.000 0.000 0.277 7 Y C 2.179 178.159 175.900 0.132 0.000 1.143 7 Y CA 2.042 60.220 58.100 0.130 0.000 1.115 7 Y CB -0.290 38.212 38.460 0.071 0.000 0.975 7 Y HN 0.280 nan 8.280 nan 0.000 0.487 8 I N 0.138 120.790 120.570 0.137 0.000 2.151 8 I HA -0.325 3.845 4.170 -0.000 0.000 0.243 8 I C 2.626 178.758 176.117 0.025 0.000 1.080 8 I CA 1.775 63.098 61.300 0.037 0.000 1.339 8 I CB -1.940 36.123 38.000 0.105 0.000 1.039 8 I HN 0.463 nan 8.210 nan 0.000 0.409 9 G N 0.283 109.128 108.800 0.074 0.000 2.418 9 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.217 9 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.217 9 G C 1.817 176.796 174.900 0.132 0.000 1.158 9 G CA 0.373 45.517 45.100 0.073 0.000 0.771 9 G HN 0.335 nan 8.290 nan 0.000 0.545 10 F N 0.504 120.455 119.950 0.002 0.000 2.102 10 F HA -0.013 4.514 4.527 -0.000 0.000 0.298 10 F C 2.575 178.414 175.800 0.065 0.000 1.105 10 F CA 0.568 58.600 58.000 0.053 0.000 1.239 10 F CB 0.090 39.100 39.000 0.017 0.000 0.991 10 F HN 0.040 nan 8.300 nan 0.000 0.474 11 L N -0.437 120.857 121.223 0.117 0.000 2.056 11 L HA -0.191 4.149 4.340 -0.000 0.000 0.207 11 L C 2.802 179.718 176.870 0.076 0.000 1.078 11 L CA 0.934 55.768 54.840 -0.010 0.000 0.749 11 L CB -1.036 40.868 42.059 -0.258 0.000 0.901 11 L HN 0.156 nan 8.230 nan 0.000 0.433 12 A N 0.471 123.326 122.820 0.057 0.000 1.859 12 A HA -0.287 4.033 4.320 -0.000 0.000 0.217 12 A C 2.231 179.861 177.584 0.076 0.000 1.198 12 A CA 2.168 54.239 52.037 0.057 0.000 0.629 12 A CB -0.965 18.059 19.000 0.041 0.000 0.830 12 A HN 0.352 nan 8.150 nan 0.000 0.446 13 L N -1.730 119.552 121.223 0.097 0.000 2.043 13 L HA -0.158 4.182 4.340 -0.000 0.000 0.212 13 L C 2.189 179.059 176.870 -0.000 0.000 1.075 13 L CA 2.225 57.088 54.840 0.038 0.000 0.752 13 L CB -0.675 41.401 42.059 0.027 0.000 0.891 13 L HN 0.343 nan 8.230 nan 0.000 0.432 14 F N -0.620 119.379 119.950 0.082 0.000 2.293 14 F HA -0.094 4.433 4.527 -0.000 0.000 0.297 14 F C 2.335 178.145 175.800 0.017 0.000 1.089 14 F CA 1.499 59.532 58.000 0.055 0.000 1.377 14 F CB -0.616 38.414 39.000 0.050 0.000 1.051 14 F HN 0.036 nan 8.300 nan 0.000 0.511 15 T N -0.712 113.940 114.554 0.162 0.000 2.746 15 T HA -0.144 4.206 4.350 -0.000 0.000 0.267 15 T C 2.368 177.103 174.700 0.058 0.000 1.039 15 T CA 1.307 63.459 62.100 0.087 0.000 1.142 15 T CB -1.040 67.864 68.868 0.059 0.000 0.866 15 T HN 0.422 nan 8.240 nan 0.000 0.444 16 G N 1.857 110.682 108.800 0.041 0.000 2.553 16 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.218 16 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.218 16 G C 1.490 176.389 174.900 -0.002 0.000 1.195 16 G CA 0.945 46.056 45.100 0.017 0.000 0.779 16 G HN 0.523 nan 8.290 nan 0.000 0.577 17 I N 1.521 122.058 120.570 -0.055 0.000 2.286 17 I HA -0.142 4.028 4.170 -0.000 0.000 0.248 17 I C 3.269 179.376 176.117 -0.016 0.000 1.115 17 I CA 0.836 62.088 61.300 -0.080 0.000 1.392 17 I CB -0.266 37.597 38.000 -0.229 0.000 1.065 17 I HN 0.263 nan 8.210 nan 0.000 0.418 18 A N 1.028 123.862 122.820 0.023 0.000 1.845 18 A HA -0.189 4.131 4.320 -0.000 0.000 0.215 18 A C 2.584 180.151 177.584 -0.029 0.000 1.195 18 A CA 2.086 54.132 52.037 0.016 0.000 0.616 18 A CB -1.066 17.956 19.000 0.035 0.000 0.832 18 A HN 0.404 nan 8.150 nan 0.000 0.443 19 A N -0.586 122.233 122.820 -0.003 0.000 1.841 19 A HA 0.076 4.396 4.320 -0.000 0.000 0.216 19 A C 2.557 180.181 177.584 0.067 0.000 1.199 19 A CA 2.310 54.353 52.037 0.009 0.000 0.621 19 A CB -1.716 17.374 19.000 0.151 0.000 0.835 19 A HN 0.979 nan 8.150 nan 0.000 0.445 20 G N -0.515 108.349 108.800 0.106 0.000 2.556 20 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.220 20 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.220 20 G C 1.410 176.348 174.900 0.064 0.000 1.156 20 G CA 1.461 46.626 45.100 0.107 0.000 0.766 20 G HN 0.377 nan 8.290 nan 0.000 0.583 21 L N -0.104 121.123 121.223 0.007 0.000 2.156 21 L HA 0.172 4.512 4.340 -0.000 0.000 0.208 21 L C 2.590 179.430 176.870 -0.050 0.000 1.095 21 L CA 1.009 55.841 54.840 -0.013 0.000 0.770 21 L CB -0.851 41.197 42.059 -0.017 0.000 0.914 21 L HN 0.267 nan 8.230 nan 0.000 0.439 22 L N -0.611 120.531 121.223 -0.135 0.000 1.943 22 L HA -0.204 4.136 4.340 -0.000 0.000 0.215 22 L C 2.364 179.098 176.870 -0.227 0.000 1.074 22 L CA 2.075 56.752 54.840 -0.272 0.000 0.759 22 L CB -1.066 40.673 42.059 -0.534 0.000 0.888 22 L HN 0.183 nan 8.230 nan 0.000 0.433 23 F N 0.010 119.960 119.950 0.000 0.000 2.134 23 F HA -0.084 4.443 4.527 -0.000 0.000 0.299 23 F C 2.456 178.255 175.800 -0.002 0.000 1.097 23 F CA 1.076 59.075 58.000 -0.001 0.000 1.264 23 F CB -1.352 37.647 39.000 -0.002 0.000 1.001 23 F HN 0.276 nan 8.300 nan 0.000 0.479 24 G N 0.508 109.405 108.800 0.162 0.000 2.476 24 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.218 24 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.218 24 G C 1.646 176.577 174.900 0.052 0.000 1.164 24 G CA 1.035 46.188 45.100 0.087 0.000 0.768 24 G HN 0.323 nan 8.290 nan 0.000 0.560 25 L N -0.675 120.565 121.223 0.028 0.000 2.240 25 L HA 0.134 4.474 4.340 -0.000 0.000 0.211 25 L C 3.081 179.962 176.870 0.017 0.000 1.106 25 L CA 0.335 55.182 54.840 0.012 0.000 0.793 25 L CB -0.181 41.873 42.059 -0.008 0.000 0.927 25 L HN 0.111 nan 8.230 nan 0.000 0.446 26 R N -0.848 119.669 120.500 0.028 0.000 2.073 26 R HA -0.153 4.187 4.340 -0.000 0.000 0.234 26 R C 2.601 178.935 176.300 0.056 0.000 1.134 26 R CA 1.537 57.664 56.100 0.045 0.000 0.952 26 R CB -0.422 29.926 30.300 0.080 0.000 0.850 26 R HN 0.173 nan 8.270 nan 0.000 0.433 27 S N 0.331 116.075 115.700 0.073 0.000 2.365 27 S HA -0.165 4.305 4.470 -0.000 0.000 0.225 27 S C 1.747 176.368 174.600 0.035 0.000 1.039 27 S CA 1.511 59.745 58.200 0.056 0.000 1.033 27 S CB -0.143 63.092 63.200 0.059 0.000 0.887 27 S HN 0.491 nan 8.310 nan 0.000 0.447 28 A N 0.079 122.917 122.820 0.029 0.000 2.261 28 A HA 0.253 4.573 4.320 -0.000 0.000 0.208 28 A C 0.741 178.334 177.584 0.016 0.000 1.223 28 A CA 0.348 52.397 52.037 0.019 0.000 0.833 28 A CB -0.510 18.499 19.000 0.016 0.000 0.830 28 A HN 0.604 nan 8.150 nan 0.000 0.483 29 K N -1.602 118.810 120.400 0.020 0.000 3.035 29 K HA -0.206 4.114 4.320 -0.000 0.000 0.262 29 K C 0.473 177.079 176.600 0.010 0.000 1.024 29 K CA 0.832 57.129 56.287 0.016 0.000 0.748 29 K CB -1.553 30.956 32.500 0.014 0.000 1.247 29 K HN 0.648 nan 8.250 nan 0.000 0.482 30 I N -0.087 120.488 120.570 0.008 0.000 2.585 30 I HA -0.043 4.126 4.170 -0.000 0.000 0.254 30 I C 1.273 177.389 176.117 -0.001 0.000 1.129 30 I CA 0.542 61.844 61.300 0.003 0.000 1.455 30 I CB 0.212 38.213 38.000 0.002 0.000 1.111 30 I HN 0.142 nan 8.210 nan 0.000 0.433 31 L N 0.000 121.221 121.223 -0.004 0.000 2.949 31 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 31 L CA 0.000 54.834 54.840 -0.011 0.000 0.813 31 L CB 0.000 42.042 42.059 -0.028 0.000 0.961 31 L HN 0.000 nan 8.230 nan 0.000 0.502