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 2e74_1_F DATA FIRST_RESID 1 DATA SEQUENCE MTEEMLYAAL LSFGLIFVGW GLGVLLLKIQ GA 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 0.000 176.293 176.300 -0.012 0.000 1.140 1 M CA 0.000 55.288 55.300 -0.019 0.000 0.988 1 M CB 0.000 32.593 32.600 -0.012 0.000 1.302 2 T N -1.481 113.068 114.554 -0.008 0.000 3.069 2 T HA 0.295 4.645 4.350 0.000 0.000 0.252 2 T C 1.014 175.721 174.700 0.011 0.000 1.053 2 T CA 0.671 62.774 62.100 0.005 0.000 0.964 2 T CB -0.038 68.836 68.868 0.009 0.000 1.005 2 T HN 0.461 nan 8.240 nan 0.000 0.532 3 E N 0.737 120.931 120.200 -0.009 0.000 2.427 3 E HA -0.023 4.327 4.350 0.000 0.000 0.196 3 E C 1.843 178.437 176.600 -0.010 0.000 1.028 3 E CA 0.425 56.820 56.400 -0.009 0.000 0.864 3 E CB 0.111 29.772 29.700 -0.065 0.000 0.813 3 E HN 0.709 nan 8.360 nan 0.000 0.514 4 E N 1.034 121.222 120.200 -0.019 0.000 2.072 4 E HA -0.181 4.170 4.350 0.000 0.000 0.190 4 E C 2.102 178.754 176.600 0.086 0.000 0.982 4 E CA 0.685 57.090 56.400 0.008 0.000 0.803 4 E CB 0.054 29.750 29.700 -0.007 0.000 0.755 4 E HN 0.155 nan 8.360 nan 0.000 0.453 5 M N 0.559 120.198 119.600 0.065 0.000 2.065 5 M HA -0.214 4.266 4.480 0.000 0.000 0.259 5 M C 1.987 178.345 176.300 0.097 0.000 1.071 5 M CA 1.712 57.055 55.300 0.071 0.000 1.109 5 M CB -0.120 32.508 32.600 0.048 0.000 1.313 5 M HN 0.165 nan 8.290 nan 0.000 0.408 6 L N -1.311 119.974 121.223 0.103 0.000 2.131 6 L HA -0.207 4.133 4.340 0.000 0.000 0.210 6 L C 2.462 179.418 176.870 0.143 0.000 1.092 6 L CA 1.185 56.086 54.840 0.102 0.000 0.759 6 L CB -1.170 40.940 42.059 0.085 0.000 0.903 6 L HN 0.347 nan 8.230 nan 0.000 0.435 7 Y N 0.829 121.140 120.300 0.020 0.000 2.145 7 Y HA -0.276 4.274 4.550 0.000 0.000 0.286 7 Y C 2.640 178.562 175.900 0.037 0.000 1.145 7 Y CA 1.423 59.538 58.100 0.025 0.000 1.148 7 Y CB -0.350 38.123 38.460 0.021 0.000 0.981 7 Y HN 0.115 nan 8.280 nan 0.000 0.507 8 A N -0.396 122.538 122.820 0.190 0.000 1.840 8 A HA -0.048 4.272 4.320 0.000 0.000 0.214 8 A C 2.458 180.101 177.584 0.098 0.000 1.198 8 A CA 1.700 53.811 52.037 0.124 0.000 0.608 8 A CB -1.512 17.553 19.000 0.108 0.000 0.839 8 A HN 0.450 nan 8.150 nan 0.000 0.443 9 A N -0.003 122.874 122.820 0.095 0.000 1.881 9 A HA -0.221 4.099 4.320 0.000 0.000 0.219 9 A C 2.118 179.769 177.584 0.111 0.000 1.215 9 A CA 2.051 54.147 52.037 0.099 0.000 0.648 9 A CB -0.846 18.198 19.000 0.073 0.000 0.832 9 A HN 0.422 nan 8.150 nan 0.000 0.455 10 L N -1.007 120.247 121.223 0.052 0.000 2.012 10 L HA -0.174 4.166 4.340 0.000 0.000 0.210 10 L C 2.681 179.613 176.870 0.103 0.000 1.073 10 L CA 1.866 56.724 54.840 0.029 0.000 0.748 10 L CB -1.437 40.589 42.059 -0.056 0.000 0.891 10 L HN 0.428 nan 8.230 nan 0.000 0.431 11 L N -0.589 120.664 121.223 0.051 0.000 2.109 11 L HA -0.165 4.175 4.340 0.000 0.000 0.207 11 L C 2.740 179.677 176.870 0.112 0.000 1.086 11 L CA 1.225 56.099 54.840 0.056 0.000 0.760 11 L CB -0.489 41.572 42.059 0.004 0.000 0.910 11 L HN 0.318 nan 8.230 nan 0.000 0.437 12 S N -0.278 115.494 115.700 0.119 0.000 2.355 12 S HA -0.227 4.243 4.470 0.000 0.000 0.222 12 S C 1.925 176.600 174.600 0.124 0.000 1.031 12 S CA 0.957 59.216 58.200 0.098 0.000 0.993 12 S CB -1.011 62.242 63.200 0.088 0.000 0.859 12 S HN 0.331 nan 8.310 nan 0.000 0.453 13 F N 3.107 123.093 119.950 0.061 0.000 2.010 13 F HA 0.007 4.534 4.527 0.000 0.000 0.296 13 F C 2.697 178.629 175.800 0.219 0.000 1.146 13 F CA 1.730 59.807 58.000 0.128 0.000 1.181 13 F CB -1.073 38.022 39.000 0.159 0.000 0.965 13 F HN 0.298 nan 8.300 nan 0.000 0.480 14 G N 0.497 109.680 108.800 0.639 0.000 2.469 14 G HA2 -0.277 3.683 3.960 0.000 0.000 0.219 14 G HA3 -0.277 3.683 3.960 0.000 0.000 0.219 14 G C 1.645 176.760 174.900 0.360 0.000 1.150 14 G CA 1.365 46.791 45.100 0.543 0.000 0.763 14 G HN 0.441 nan 8.290 nan 0.000 0.561 15 L N -0.092 121.239 121.223 0.181 0.000 2.217 15 L HA 0.079 4.419 4.340 0.000 0.000 0.211 15 L C 2.749 179.641 176.870 0.037 0.000 1.107 15 L CA 0.092 54.991 54.840 0.099 0.000 0.783 15 L CB -0.306 41.788 42.059 0.058 0.000 0.919 15 L HN 0.182 nan 8.230 nan 0.000 0.442 16 I N -0.252 120.271 120.570 -0.077 0.000 2.087 16 I HA -0.381 3.789 4.170 0.000 0.000 0.240 16 I C 2.321 178.330 176.117 -0.180 0.000 1.054 16 I CA 1.990 63.138 61.300 -0.253 0.000 1.311 16 I CB -0.390 37.269 38.000 -0.569 0.000 1.024 16 I HN 0.076 nan 8.210 nan 0.000 0.402 17 F N -0.182 119.850 119.950 0.135 0.000 2.161 17 F HA -0.206 4.321 4.527 0.000 0.000 0.300 17 F C 2.418 178.279 175.800 0.101 0.000 1.089 17 F CA 1.119 59.225 58.000 0.177 0.000 1.282 17 F CB -1.204 37.861 39.000 0.108 0.000 1.010 17 F HN -0.132 nan 8.300 nan 0.000 0.485 18 V N 0.166 120.222 119.914 0.237 0.000 2.407 18 V HA -0.224 3.897 4.120 0.000 0.000 0.248 18 V C 2.588 178.748 176.094 0.110 0.000 1.055 18 V CA 1.949 64.331 62.300 0.137 0.000 1.049 18 V CB -1.513 30.371 31.823 0.101 0.000 0.662 18 V HN 0.496 nan 8.190 nan 0.000 0.455 19 G N -1.174 107.690 108.800 0.108 0.000 2.394 19 G HA2 -0.253 3.707 3.960 0.000 0.000 0.214 19 G HA3 -0.253 3.707 3.960 0.000 0.000 0.214 19 G C 1.299 176.300 174.900 0.168 0.000 1.176 19 G CA 0.645 45.799 45.100 0.090 0.000 0.786 19 G HN 0.525 nan 8.290 nan 0.000 0.533 20 W N 2.130 123.401 121.300 -0.049 0.000 2.311 20 W HA -0.076 4.584 4.660 0.000 0.000 0.326 20 W C 2.400 178.923 176.519 0.007 0.000 1.239 20 W CA 1.984 59.306 57.345 -0.038 0.000 1.258 20 W CB -0.997 28.430 29.460 -0.055 0.000 1.165 20 W HN 0.139 nan 8.180 nan 0.000 0.466 21 G N 1.291 110.127 108.800 0.060 0.000 2.476 21 G HA2 -0.332 3.628 3.960 0.000 0.000 0.218 21 G HA3 -0.332 3.628 3.960 0.000 0.000 0.218 21 G C 1.846 176.758 174.900 0.020 0.000 1.164 21 G CA 1.284 46.324 45.100 -0.099 0.000 0.768 21 G HN 0.390 nan 8.290 nan 0.000 0.560 22 L N 0.685 121.943 121.223 0.057 0.000 2.129 22 L HA -0.078 4.262 4.340 0.000 0.000 0.212 22 L C 2.923 179.832 176.870 0.066 0.000 1.087 22 L CA 1.457 56.327 54.840 0.051 0.000 0.757 22 L CB -0.427 41.663 42.059 0.052 0.000 0.896 22 L HN 0.348 nan 8.230 nan 0.000 0.434 23 G N -1.278 107.590 108.800 0.113 0.000 2.404 23 G HA2 -0.185 3.775 3.960 0.000 0.000 0.214 23 G HA3 -0.185 3.775 3.960 0.000 0.000 0.214 23 G C 1.498 176.462 174.900 0.107 0.000 1.189 23 G CA 0.744 45.912 45.100 0.114 0.000 0.789 23 G HN 0.244 nan 8.290 nan 0.000 0.533 24 V N 1.079 121.077 119.914 0.139 0.000 2.252 24 V HA -0.206 3.914 4.120 0.000 0.000 0.249 24 V C 2.741 178.863 176.094 0.046 0.000 1.056 24 V CA 1.861 64.219 62.300 0.098 0.000 1.022 24 V CB -0.692 31.168 31.823 0.061 0.000 0.641 24 V HN 0.377 nan 8.190 nan 0.000 0.445 25 L N -0.781 120.457 121.223 0.025 0.000 2.051 25 L HA -0.241 4.099 4.340 0.000 0.000 0.214 25 L C 2.414 179.296 176.870 0.020 0.000 1.076 25 L CA 1.585 56.432 54.840 0.013 0.000 0.758 25 L CB -0.291 41.771 42.059 0.005 0.000 0.890 25 L HN 0.262 nan 8.230 nan 0.000 0.433 26 L N -0.568 120.672 121.223 0.029 0.000 2.127 26 L HA -0.238 4.102 4.340 0.000 0.000 0.211 26 L C 2.402 179.287 176.870 0.025 0.000 1.089 26 L CA 1.718 56.573 54.840 0.025 0.000 0.757 26 L CB -1.115 40.961 42.059 0.028 0.000 0.899 26 L HN 0.353 nan 8.230 nan 0.000 0.434 27 L N -0.924 120.319 121.223 0.033 0.000 2.027 27 L HA -0.222 4.118 4.340 0.000 0.000 0.206 27 L C 2.569 179.453 176.870 0.023 0.000 1.074 27 L CA 1.089 55.948 54.840 0.031 0.000 0.745 27 L CB -0.342 41.744 42.059 0.044 0.000 0.898 27 L HN 0.204 nan 8.230 nan 0.000 0.433 28 K N 0.085 120.497 120.400 0.021 0.000 2.001 28 K HA -0.264 4.056 4.320 0.000 0.000 0.214 28 K C 1.995 178.602 176.600 0.011 0.000 1.050 28 K CA 2.020 58.316 56.287 0.014 0.000 0.934 28 K CB -0.548 31.957 32.500 0.008 0.000 0.718 28 K HN 0.164 nan 8.250 nan 0.000 0.443 29 I N 1.805 122.381 120.570 0.010 0.000 2.657 29 I HA -0.286 3.884 4.170 0.000 0.000 0.261 29 I C 2.173 178.296 176.117 0.009 0.000 1.212 29 I CA 1.513 62.818 61.300 0.008 0.000 1.453 29 I CB -0.235 37.769 38.000 0.007 0.000 1.092 29 I HN 0.248 nan 8.210 nan 0.000 0.452 30 Q N 0.578 120.385 119.800 0.011 0.000 2.297 30 Q HA 0.285 4.625 4.340 0.000 0.000 0.203 30 Q C 1.314 177.319 176.000 0.009 0.000 0.931 30 Q CA 0.717 56.526 55.803 0.010 0.000 0.885 30 Q CB -0.005 28.740 28.738 0.011 0.000 0.991 30 Q HN 0.377 nan 8.270 nan 0.000 0.498 31 G N 0.513 109.319 108.800 0.010 0.000 2.618 31 G HA2 0.119 4.079 3.960 0.000 0.000 0.180 31 G HA3 0.119 4.079 3.960 0.000 0.000 0.180 31 G C -0.171 174.735 174.900 0.011 0.000 1.092 31 G CA -0.227 44.879 45.100 0.010 0.000 0.856 31 G HN 0.679 nan 8.290 nan 0.000 0.496 32 A N 0.000 122.829 122.820 0.014 0.000 0.000 32 A HA 0.000 4.320 4.320 0.000 0.000 0.000 32 A CA 0.000 52.046 52.037 0.016 0.000 0.000 32 A CB 0.000 19.012 19.000 0.019 0.000 0.000 32 A HN 0.000 nan 8.150 nan 0.000 0.000