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 3ep4_1_B DATA FIRST_RESID 4 DATA SEQUENCE AHFFEGTEKL LEVWFSXXXX XXXXGSGDLR TIPRSEWDIL LKDVQCSIIS DATA SEQUENCE VTKTDKQEAY VLSE 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 4 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.688 177.584 0.174 0.000 1.274 4 A CA 0.000 52.105 52.037 0.112 0.000 0.836 4 A CB 0.000 19.059 19.000 0.099 0.000 0.831 5 H N -0.185 118.948 119.070 0.104 0.000 2.852 5 H HA 0.607 5.163 4.556 0.000 0.000 0.362 5 H C -0.988 174.481 175.328 0.235 0.000 1.122 5 H CA 1.042 57.172 56.048 0.137 0.000 1.419 5 H CB 0.444 30.259 29.762 0.088 0.000 1.401 5 H HN 1.002 nan 8.280 nan 0.000 0.609 6 F N 5.287 124.843 119.950 -0.656 0.000 2.635 6 F HA 0.379 4.906 4.527 0.000 0.000 0.314 6 F C -2.383 173.191 175.800 -0.377 0.000 1.119 6 F CA -1.024 56.721 58.000 -0.425 0.000 1.000 6 F CB 0.959 39.862 39.000 -0.163 0.000 1.278 6 F HN 0.499 nan 8.300 nan 0.000 0.446 7 F N 4.821 123.974 119.950 -1.329 0.000 2.561 7 F HA 0.477 5.004 4.527 0.000 0.000 0.313 7 F C -0.953 174.159 175.800 -1.147 0.000 1.126 7 F CA -0.638 56.825 58.000 -0.896 0.000 0.918 7 F CB 1.590 40.334 39.000 -0.426 0.000 1.199 7 F HN 0.518 nan 8.300 nan 0.000 0.444 8 E N 3.435 122.811 120.200 -1.372 0.000 1.941 8 E HA 0.329 4.679 4.350 0.000 0.000 0.275 8 E C 0.983 177.165 176.600 -0.697 0.000 1.113 8 E CA 0.341 56.264 56.400 -0.795 0.000 0.878 8 E CB 0.785 30.268 29.700 -0.361 0.000 1.070 8 E HN 0.796 nan 8.360 nan 0.000 0.399 9 G N 3.371 111.977 108.800 -0.324 0.000 2.443 9 G HA2 -0.149 3.811 3.960 0.000 0.000 0.219 9 G HA3 -0.149 3.811 3.960 0.000 0.000 0.219 9 G C 0.624 175.481 174.900 -0.072 0.000 1.131 9 G CA 0.266 45.321 45.100 -0.075 0.000 0.775 9 G HN 0.508 nan 8.290 nan 0.000 0.547 10 T N 1.881 116.382 114.554 -0.088 0.000 2.908 10 T HA 0.249 4.599 4.350 0.000 0.000 0.301 10 T C 0.085 174.751 174.700 -0.057 0.000 1.019 10 T CA 0.484 62.555 62.100 -0.048 0.000 1.152 10 T CB 0.878 69.729 68.868 -0.028 0.000 0.966 10 T HN 0.404 nan 8.240 nan 0.000 0.540 11 E N 1.993 122.176 120.200 -0.029 0.000 2.239 11 E HA 0.471 4.821 4.350 0.000 0.000 0.261 11 E C -0.268 176.321 176.600 -0.018 0.000 1.016 11 E CA -0.921 55.465 56.400 -0.023 0.000 0.882 11 E CB 1.232 30.928 29.700 -0.007 0.000 1.190 11 E HN 0.408 nan 8.360 nan 0.000 0.415 12 K N 0.973 121.364 120.400 -0.016 0.000 2.221 12 K HA 0.509 4.830 4.320 0.000 0.000 0.258 12 K C -1.333 175.263 176.600 -0.006 0.000 0.944 12 K CA -0.874 55.407 56.287 -0.011 0.000 0.823 12 K CB 1.433 33.926 32.500 -0.011 0.000 1.113 12 K HN 0.192 nan 8.250 nan 0.000 0.431 13 L N 3.723 124.944 121.223 -0.003 0.000 2.385 13 L HA 0.548 4.888 4.340 0.000 0.000 0.273 13 L C -1.912 174.959 176.870 0.001 0.000 0.990 13 L CA -0.824 54.016 54.840 -0.001 0.000 0.821 13 L CB 1.605 43.666 42.059 0.003 0.000 1.279 13 L HN 0.573 nan 8.230 nan 0.000 0.412 14 L N 4.285 125.506 121.223 -0.003 0.000 2.381 14 L HA 0.627 4.967 4.340 0.000 0.000 0.274 14 L C -1.086 175.780 176.870 -0.007 0.000 0.988 14 L CA 0.030 54.869 54.840 -0.001 0.000 0.824 14 L CB 1.717 43.776 42.059 -0.000 0.000 1.263 14 L HN 0.794 nan 8.230 nan 0.000 0.410 15 E N 4.097 124.300 120.200 0.005 0.000 2.241 15 E HA 0.625 4.975 4.350 0.000 0.000 0.263 15 E C -1.966 174.637 176.600 0.005 0.000 0.882 15 E CA -0.624 55.779 56.400 0.006 0.000 0.769 15 E CB 1.844 31.585 29.700 0.069 0.000 1.185 15 E HN 0.442 nan 8.360 nan 0.000 0.415 16 V N 4.506 124.371 119.914 -0.082 0.000 2.531 16 V HA 0.427 4.547 4.120 0.000 0.000 0.301 16 V C -1.098 174.828 176.094 -0.280 0.000 1.034 16 V CA -0.757 61.428 62.300 -0.192 0.000 0.865 16 V CB 1.153 32.775 31.823 -0.334 0.000 0.995 16 V HN 0.652 nan 8.190 nan 0.000 0.424 17 W N 3.989 125.109 121.300 -0.299 0.000 2.376 17 W HA 0.713 5.374 4.660 0.000 0.000 0.312 17 W C -0.520 175.835 176.519 -0.274 0.000 1.060 17 W CA -0.518 56.730 57.345 -0.161 0.000 1.221 17 W CB 1.385 30.804 29.460 -0.069 0.000 1.281 17 W HN 0.383 nan 8.180 nan 0.000 0.456 18 F N 2.631 122.701 119.950 0.201 0.000 2.399 18 F HA 0.410 4.937 4.527 0.000 0.000 0.334 18 F C 1.139 177.032 175.800 0.155 0.000 1.097 18 F CA -0.583 57.501 58.000 0.140 0.000 1.076 18 F CB 1.061 40.109 39.000 0.081 0.000 1.162 18 F HN 0.241 nan 8.300 nan 0.000 0.495 29 S N -1.343 114.337 115.700 -0.033 0.000 2.428 29 S HA 0.319 4.789 4.470 0.000 0.000 0.230 29 S C 2.014 176.606 174.600 -0.014 0.000 1.014 29 S CA 1.415 59.602 58.200 -0.022 0.000 0.957 29 S CB -0.139 63.046 63.200 -0.025 0.000 0.784 29 S HN 2.787 nan 8.310 nan 0.000 0.499 30 G N 0.968 109.755 108.800 -0.023 0.000 2.160 30 G HA2 -0.200 3.760 3.960 0.000 0.000 0.251 30 G HA3 -0.200 3.760 3.960 0.000 0.000 0.251 30 G C -0.371 174.528 174.900 -0.000 0.000 1.008 30 G CA 0.346 45.441 45.100 -0.008 0.000 0.724 30 G HN 0.721 nan 8.290 nan 0.000 0.514 31 D N -0.927 119.463 120.400 -0.016 0.000 2.970 31 D HA 0.334 4.974 4.640 0.000 0.000 0.230 31 D C 1.407 177.700 176.300 -0.012 0.000 1.276 31 D CA -0.740 53.260 54.000 0.000 0.000 0.910 31 D CB 1.052 41.860 40.800 0.013 0.000 1.590 31 D HN -0.036 nan 8.370 nan 0.000 0.551 32 L N 2.778 124.002 121.223 0.001 0.000 2.275 32 L HA -0.000 4.340 4.340 0.000 0.000 0.215 32 L C 2.192 179.133 176.870 0.118 0.000 1.119 32 L CA 0.665 55.523 54.840 0.030 0.000 0.790 32 L CB -0.047 42.056 42.059 0.074 0.000 0.919 32 L HN 0.237 nan 8.230 nan 0.000 0.443 33 R N -0.832 119.731 120.500 0.105 0.000 2.328 33 R HA -0.065 4.275 4.340 0.000 0.000 0.207 33 R C 1.936 178.300 176.300 0.106 0.000 1.056 33 R CA 1.007 57.192 56.100 0.142 0.000 1.016 33 R CB -0.302 30.058 30.300 0.100 0.000 0.872 33 R HN 0.278 nan 8.270 nan 0.000 0.471 34 T N 0.968 115.548 114.554 0.042 0.000 2.985 34 T HA 0.081 4.431 4.350 0.000 0.000 0.266 34 T C 0.894 175.570 174.700 -0.040 0.000 1.076 34 T CA 0.375 62.475 62.100 0.000 0.000 1.135 34 T CB 0.044 68.896 68.868 -0.027 0.000 0.890 34 T HN 0.105 nan 8.240 nan 0.000 0.480 35 I N 4.649 125.172 120.570 -0.078 0.000 2.752 35 I HA 0.040 4.210 4.170 0.000 0.000 0.286 35 I C -1.771 174.212 176.117 -0.223 0.000 1.180 35 I CA -1.485 59.652 61.300 -0.271 0.000 1.404 35 I CB 0.196 37.861 38.000 -0.558 0.000 1.389 35 I HN 0.055 nan 8.210 nan 0.000 0.549 36 P HA 0.024 nan 4.420 nan 0.000 0.272 36 P C 0.295 177.547 177.300 -0.080 0.000 1.223 36 P CA -0.461 62.584 63.100 -0.091 0.000 0.784 36 P CB 0.810 32.461 31.700 -0.083 0.000 0.923 37 R N 2.609 123.169 120.500 0.099 0.000 2.139 37 R HA -0.165 4.175 4.340 0.000 0.000 0.243 37 R C 2.093 178.460 176.300 0.113 0.000 1.145 37 R CA 2.542 58.766 56.100 0.207 0.000 0.976 37 R CB -1.456 28.962 30.300 0.197 0.000 0.866 37 R HN 0.590 nan 8.270 nan 0.000 0.449 38 S N -0.146 115.569 115.700 0.025 0.000 2.402 38 S HA -0.074 4.396 4.470 0.000 0.000 0.229 38 S C 1.545 176.124 174.600 -0.035 0.000 1.021 38 S CA 0.879 59.081 58.200 0.003 0.000 0.974 38 S CB -0.233 62.958 63.200 -0.014 0.000 0.800 38 S HN 0.328 nan 8.310 nan 0.000 0.484 39 E N 0.977 121.098 120.200 -0.132 0.000 2.072 39 E HA -0.051 4.299 4.350 0.000 0.000 0.190 39 E C 1.702 178.211 176.600 -0.152 0.000 0.982 39 E CA 0.867 57.138 56.400 -0.216 0.000 0.803 39 E CB -0.450 29.009 29.700 -0.402 0.000 0.755 39 E HN 0.776 nan 8.360 nan 0.000 0.453 40 W N 1.919 123.180 121.300 -0.064 0.000 2.338 40 W HA -0.170 4.491 4.660 0.000 0.000 0.304 40 W C 2.013 178.485 176.519 -0.079 0.000 1.212 40 W CA 0.469 57.750 57.345 -0.106 0.000 1.264 40 W CB -0.060 29.289 29.460 -0.184 0.000 1.142 40 W HN 0.039 nan 8.180 nan 0.000 0.512 41 D N 0.389 120.899 120.400 0.182 0.000 2.104 41 D HA -0.188 4.452 4.640 0.000 0.000 0.194 41 D C 1.986 178.329 176.300 0.072 0.000 0.994 41 D CA 1.574 55.638 54.000 0.106 0.000 0.830 41 D CB -0.590 40.257 40.800 0.078 0.000 0.959 41 D HN 0.204 nan 8.370 nan 0.000 0.452 42 I N 0.741 121.339 120.570 0.047 0.000 2.202 42 I HA -0.209 3.962 4.170 0.000 0.000 0.242 42 I C 2.628 178.770 176.117 0.040 0.000 1.091 42 I CA 0.483 61.799 61.300 0.027 0.000 1.368 42 I CB -0.176 37.822 38.000 -0.004 0.000 1.058 42 I HN -0.022 nan 8.210 nan 0.000 0.410 43 L N 0.654 121.913 121.223 0.060 0.000 2.042 43 L HA -0.241 4.099 4.340 0.000 0.000 0.210 43 L C 2.427 179.348 176.870 0.086 0.000 1.076 43 L CA 1.719 56.611 54.840 0.086 0.000 0.749 43 L CB -0.134 42.023 42.059 0.163 0.000 0.893 43 L HN 0.200 nan 8.230 nan 0.000 0.432 44 L N -0.409 120.870 121.223 0.093 0.000 2.156 44 L HA -0.189 4.151 4.340 0.000 0.000 0.208 44 L C 2.627 179.523 176.870 0.043 0.000 1.095 44 L CA 1.017 55.891 54.840 0.056 0.000 0.770 44 L CB -0.532 41.550 42.059 0.038 0.000 0.914 44 L HN 0.275 nan 8.230 nan 0.000 0.439 45 K N 0.247 120.673 120.400 0.044 0.000 2.097 45 K HA -0.202 4.118 4.320 0.000 0.000 0.206 45 K C 1.467 178.085 176.600 0.031 0.000 1.049 45 K CA 1.554 57.862 56.287 0.035 0.000 0.933 45 K CB 0.051 32.570 32.500 0.031 0.000 0.717 45 K HN 0.280 nan 8.250 nan 0.000 0.442 46 D N 0.075 120.494 120.400 0.032 0.000 2.224 46 D HA -0.092 4.548 4.640 0.000 0.000 0.205 46 D C 1.575 177.892 176.300 0.028 0.000 0.965 46 D CA 0.759 54.776 54.000 0.028 0.000 0.852 46 D CB 0.213 41.029 40.800 0.026 0.000 0.947 46 D HN 0.045 nan 8.370 nan 0.000 0.494 47 V N 0.164 120.097 119.914 0.032 0.000 3.573 47 V HA -0.065 4.055 4.120 0.000 0.000 0.270 47 V C 0.471 176.583 176.094 0.030 0.000 1.221 47 V CA 0.376 62.693 62.300 0.029 0.000 1.163 47 V CB -0.784 31.056 31.823 0.027 0.000 0.847 47 V HN 0.255 nan 8.190 nan 0.000 0.468 48 Q N -0.651 119.169 119.800 0.033 0.000 2.479 48 Q HA -0.190 4.150 4.340 0.000 0.000 0.282 48 Q C -0.119 175.907 176.000 0.042 0.000 1.279 48 Q CA 0.546 56.371 55.803 0.037 0.000 0.815 48 Q CB -1.876 26.886 28.738 0.040 0.000 1.204 48 Q HN 0.894 nan 8.270 nan 0.000 0.444 49 C N -2.559 116.764 119.300 0.037 0.000 3.321 49 C HA 0.946 5.406 4.460 0.000 0.000 0.329 49 C C -0.237 174.772 174.990 0.032 0.000 1.394 49 C CA 0.045 59.085 59.018 0.037 0.000 1.291 49 C CB 2.250 30.012 27.740 0.036 0.000 1.606 49 C HN 0.595 nan 8.230 nan 0.000 0.463 50 S N 0.066 115.784 115.700 0.030 0.000 2.607 50 S HA 0.760 5.230 4.470 0.000 0.000 0.273 50 S C -1.106 173.516 174.600 0.035 0.000 1.148 50 S CA -0.743 57.477 58.200 0.033 0.000 0.833 50 S CB 0.853 64.074 63.200 0.035 0.000 1.130 50 S HN 0.940 nan 8.310 nan 0.000 0.470 51 I N 1.903 122.503 120.570 0.051 0.000 2.416 51 I HA 0.276 4.446 4.170 0.000 0.000 0.288 51 I C 1.005 177.163 176.117 0.069 0.000 1.051 51 I CA -0.507 60.841 61.300 0.080 0.000 1.375 51 I CB 0.880 38.966 38.000 0.143 0.000 1.407 51 I HN 0.805 nan 8.210 nan 0.000 0.516 52 I N 0.667 121.271 120.570 0.057 0.000 4.187 52 I HA 0.340 4.510 4.170 0.000 0.000 0.326 52 I C 0.347 176.479 176.117 0.025 0.000 1.302 52 I CA 0.189 61.509 61.300 0.033 0.000 1.196 52 I CB 0.607 38.617 38.000 0.016 0.000 1.095 52 I HN 0.362 nan 8.210 nan 0.000 0.411 53 S N 0.532 116.250 115.700 0.029 0.000 2.533 53 S HA 0.695 5.166 4.470 0.000 0.000 0.271 53 S C -0.792 173.774 174.600 -0.058 0.000 1.143 53 S CA -0.501 57.693 58.200 -0.011 0.000 0.891 53 S CB 2.923 66.109 63.200 -0.023 0.000 1.105 53 S HN 0.051 nan 8.310 nan 0.000 0.468 54 V N 2.055 121.890 119.914 -0.130 0.000 2.638 54 V HA 0.738 4.858 4.120 0.000 0.000 0.306 54 V C -0.604 175.343 176.094 -0.245 0.000 1.052 54 V CA -0.540 61.568 62.300 -0.321 0.000 0.885 54 V CB 2.070 33.692 31.823 -0.336 0.000 0.999 54 V HN 0.901 nan 8.190 nan 0.000 0.424 55 T N 4.470 118.852 114.554 -0.285 0.000 2.921 55 T HA 0.547 4.897 4.350 0.000 0.000 0.297 55 T C -0.743 173.844 174.700 -0.189 0.000 1.013 55 T CA -0.822 61.172 62.100 -0.178 0.000 0.990 55 T CB 1.673 70.469 68.868 -0.121 0.000 1.023 55 T HN 0.640 nan 8.240 nan 0.000 0.447 56 K N 1.672 121.994 120.400 -0.130 0.000 2.328 56 K HA 0.818 5.138 4.320 0.000 0.000 0.246 56 K C -0.163 176.401 176.600 -0.060 0.000 0.955 56 K CA -0.994 55.233 56.287 -0.100 0.000 0.817 56 K CB 2.056 34.507 32.500 -0.082 0.000 1.208 56 K HN 0.735 nan 8.250 nan 0.000 0.432 57 T N -3.169 111.358 114.554 -0.044 0.000 2.864 57 T HA 0.223 4.573 4.350 0.000 0.000 0.289 57 T C 0.415 175.106 174.700 -0.015 0.000 1.082 57 T CA -0.810 61.275 62.100 -0.026 0.000 1.009 57 T CB 1.357 70.211 68.868 -0.022 0.000 1.234 57 T HN 0.405 nan 8.240 nan 0.000 0.526 58 D N 0.182 120.578 120.400 -0.007 0.000 2.158 58 D HA -0.102 4.538 4.640 0.000 0.000 0.197 58 D C 1.671 177.975 176.300 0.006 0.000 0.995 58 D CA 1.223 55.224 54.000 0.001 0.000 0.846 58 D CB 0.214 41.017 40.800 0.005 0.000 0.941 58 D HN 0.434 nan 8.370 nan 0.000 0.456 59 K N 0.104 120.507 120.400 0.005 0.000 2.242 59 K HA 0.047 4.367 4.320 0.000 0.000 0.200 59 K C 1.196 177.797 176.600 0.002 0.000 1.050 59 K CA 0.418 56.711 56.287 0.009 0.000 0.981 59 K CB 0.534 33.043 32.500 0.015 0.000 0.795 59 K HN 0.424 nan 8.250 nan 0.000 0.477 60 Q N -0.008 119.787 119.800 -0.008 0.000 2.482 60 Q HA 0.383 4.724 4.340 0.000 0.000 0.286 60 Q C -1.572 174.410 176.000 -0.030 0.000 1.007 60 Q CA -0.783 55.011 55.803 -0.014 0.000 0.801 60 Q CB 1.713 30.438 28.738 -0.023 0.000 1.455 60 Q HN -0.127 nan 8.270 nan 0.000 0.398 61 E N 0.448 120.635 120.200 -0.022 0.000 2.158 61 E HA 0.670 5.020 4.350 0.000 0.000 0.271 61 E C -1.265 175.274 176.600 -0.101 0.000 0.911 61 E CA -0.880 55.465 56.400 -0.091 0.000 0.767 61 E CB 2.024 31.707 29.700 -0.028 0.000 1.120 61 E HN 0.613 nan 8.360 nan 0.000 0.405 62 A N 3.330 126.016 122.820 -0.224 0.000 2.342 62 A HA 0.624 4.944 4.320 0.000 0.000 0.323 62 A C -1.556 175.857 177.584 -0.285 0.000 1.125 62 A CA -0.551 51.407 52.037 -0.132 0.000 0.785 62 A CB 0.492 19.441 19.000 -0.085 0.000 1.221 62 A HN 0.537 nan 8.150 nan 0.000 0.463 63 Y N 0.931 121.165 120.300 -0.110 0.000 2.376 63 Y HA 0.499 5.049 4.550 0.000 0.000 0.340 63 Y C 0.006 175.859 175.900 -0.078 0.000 0.965 63 Y CA -0.950 57.090 58.100 -0.101 0.000 1.078 63 Y CB 2.036 40.406 38.460 -0.150 0.000 1.193 63 Y HN 0.387 nan 8.280 nan 0.000 0.452 64 V N 5.366 125.325 119.914 0.075 0.000 2.439 64 V HA 0.437 4.557 4.120 0.000 0.000 0.282 64 V C -0.000 176.124 176.094 0.051 0.000 1.039 64 V CA -0.632 61.692 62.300 0.040 0.000 0.913 64 V CB 0.923 32.752 31.823 0.010 0.000 0.983 64 V HN 0.610 nan 8.190 nan 0.000 0.460 65 L N 3.911 125.154 121.223 0.034 0.000 2.298 65 L HA 0.942 5.282 4.340 0.000 0.000 0.268 65 L C -0.007 176.877 176.870 0.023 0.000 1.010 65 L CA -0.496 54.360 54.840 0.028 0.000 0.812 65 L CB 2.189 44.256 42.059 0.013 0.000 1.331 65 L HN 0.780 nan 8.230 nan 0.000 0.450 66 S N -1.838 113.877 115.700 0.025 0.000 2.565 66 S HA 0.366 4.837 4.470 0.000 0.000 0.274 66 S C -1.091 173.528 174.600 0.032 0.000 1.144 66 S CA -1.085 57.127 58.200 0.021 0.000 0.849 66 S CB 1.622 64.821 63.200 -0.003 0.000 1.103 66 S HN 0.609 nan 8.310 nan 0.000 0.455 67 E N 0.000 120.226 120.200 0.043 0.000 2.725 67 E HA 0.000 4.350 4.350 0.000 0.000 0.291 67 E CA 0.000 56.436 56.400 0.059 0.000 0.976 67 E CB 0.000 29.766 29.700 0.110 0.000 0.812 67 E HN 0.000 nan 8.360 nan 0.000 0.440