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 3epb_1_B DATA FIRST_RESID 5 DATA SEQUENCE HFFEGTEKLL EVWFSXXXXX XXXGSGDLRT IPRSEWDILL KDVQCSIISV DATA SEQUENCE TKTDKQEAYV LSE 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 5 H HA 0.000 nan 4.556 nan 0.000 0.296 5 H C 0.000 175.467 175.328 0.232 0.000 0.993 5 H CA 0.000 56.130 56.048 0.138 0.000 1.023 5 H CB 0.000 29.815 29.762 0.088 0.000 1.292 6 F N 5.851 125.510 119.950 -0.485 0.000 2.665 6 F HA 0.584 5.115 4.527 0.007 0.000 0.308 6 F C -2.481 173.181 175.800 -0.229 0.000 1.112 6 F CA -0.723 57.130 58.000 -0.246 0.000 0.972 6 F CB 1.589 40.529 39.000 -0.101 0.000 1.295 6 F HN 0.367 nan 8.300 nan 0.000 0.440 7 F N 4.041 123.158 119.950 -1.388 0.000 2.569 7 F HA 0.483 5.014 4.527 0.006 0.000 0.312 7 F C -1.067 173.991 175.800 -1.236 0.000 1.109 7 F CA -0.601 56.805 58.000 -0.989 0.000 0.919 7 F CB 1.659 40.386 39.000 -0.456 0.000 1.211 7 F HN 0.527 nan 8.300 nan 0.000 0.446 8 E N 3.131 122.528 120.200 -1.339 0.000 2.001 8 E HA 0.352 4.706 4.350 0.007 0.000 0.279 8 E C 0.849 177.107 176.600 -0.570 0.000 1.045 8 E CA 0.268 56.247 56.400 -0.701 0.000 0.833 8 E CB 0.907 30.396 29.700 -0.352 0.000 1.077 8 E HN 0.776 nan 8.360 nan 0.000 0.397 9 G N 3.270 111.956 108.800 -0.190 0.000 2.448 9 G HA2 -0.134 3.830 3.960 0.007 0.000 0.218 9 G HA3 -0.134 3.830 3.960 0.007 0.000 0.218 9 G C 0.550 175.442 174.900 -0.013 0.000 1.135 9 G CA 0.210 45.323 45.100 0.021 0.000 0.784 9 G HN 0.517 nan 8.290 nan 0.000 0.543 10 T N 2.279 116.812 114.554 -0.036 0.000 2.831 10 T HA 0.290 4.644 4.350 0.007 0.000 0.291 10 T C -0.022 174.659 174.700 -0.032 0.000 0.981 10 T CA 0.308 62.398 62.100 -0.017 0.000 1.174 10 T CB 0.741 69.606 68.868 -0.005 0.000 0.929 10 T HN 0.464 nan 8.240 nan 0.000 0.532 11 E N 2.531 122.724 120.200 -0.011 0.000 2.280 11 E HA 0.528 4.882 4.350 0.007 0.000 0.264 11 E C -0.385 176.208 176.600 -0.011 0.000 1.064 11 E CA -0.966 55.427 56.400 -0.011 0.000 0.900 11 E CB 0.935 30.638 29.700 0.004 0.000 1.123 11 E HN 0.400 nan 8.360 nan 0.000 0.418 12 K N 0.745 121.138 120.400 -0.011 0.000 2.206 12 K HA 0.522 4.846 4.320 0.007 0.000 0.264 12 K C -1.161 175.437 176.600 -0.003 0.000 0.967 12 K CA -0.948 55.334 56.287 -0.008 0.000 0.844 12 K CB 1.246 33.740 32.500 -0.010 0.000 1.099 12 K HN 0.309 nan 8.250 nan 0.000 0.441 13 L N 4.105 125.328 121.223 0.000 0.000 2.381 13 L HA 0.501 4.845 4.340 0.007 0.000 0.274 13 L C -1.879 174.994 176.870 0.005 0.000 0.988 13 L CA -0.879 53.962 54.840 0.002 0.000 0.824 13 L CB 1.567 43.630 42.059 0.007 0.000 1.263 13 L HN 0.544 nan 8.230 nan 0.000 0.410 14 L N 4.410 125.634 121.223 0.001 0.000 2.356 14 L HA 0.652 4.996 4.340 0.007 0.000 0.277 14 L C -1.069 175.800 176.870 -0.000 0.000 0.996 14 L CA 0.017 54.859 54.840 0.005 0.000 0.822 14 L CB 1.751 43.814 42.059 0.007 0.000 1.256 14 L HN 0.797 nan 8.230 nan 0.000 0.413 15 E N 4.050 124.258 120.200 0.012 0.000 2.241 15 E HA 0.672 5.026 4.350 0.007 0.000 0.263 15 E C -1.995 174.614 176.600 0.016 0.000 0.882 15 E CA -0.650 55.756 56.400 0.009 0.000 0.769 15 E CB 1.880 31.623 29.700 0.072 0.000 1.185 15 E HN 0.496 nan 8.360 nan 0.000 0.415 16 V N 4.222 124.090 119.914 -0.075 0.000 2.709 16 V HA 0.471 4.595 4.120 0.007 0.000 0.308 16 V C -1.210 174.730 176.094 -0.257 0.000 1.062 16 V CA -0.779 61.419 62.300 -0.171 0.000 0.901 16 V CB 1.423 33.022 31.823 -0.373 0.000 1.003 16 V HN 0.659 nan 8.190 nan 0.000 0.425 17 W N 3.602 124.717 121.300 -0.309 0.000 2.417 17 W HA 0.743 5.408 4.660 0.009 0.000 0.315 17 W C -0.523 175.838 176.519 -0.263 0.000 1.045 17 W CA -0.502 56.746 57.345 -0.162 0.000 1.221 17 W CB 1.277 30.696 29.460 -0.068 0.000 1.309 17 W HN 0.363 nan 8.180 nan 0.000 0.453 18 F N 2.201 122.269 119.950 0.196 0.000 2.403 18 F HA 0.652 5.183 4.527 0.008 0.000 0.326 18 F C 1.044 176.924 175.800 0.132 0.000 1.081 18 F CA -0.374 57.705 58.000 0.132 0.000 1.041 18 F CB 1.405 40.452 39.000 0.078 0.000 1.234 18 F HN 0.269 nan 8.300 nan 0.000 0.503 29 S N 0.836 116.518 115.700 -0.030 0.000 2.453 29 S HA 0.292 4.766 4.470 0.007 0.000 0.231 29 S C 2.034 176.629 174.600 -0.009 0.000 1.005 29 S CA 1.072 59.262 58.200 -0.018 0.000 0.949 29 S CB 0.058 63.246 63.200 -0.019 0.000 0.774 29 S HN 2.514 nan 8.310 nan 0.000 0.510 30 G N 0.872 109.664 108.800 -0.013 0.000 2.160 30 G HA2 -0.200 3.764 3.960 0.007 0.000 0.251 30 G HA3 -0.200 3.764 3.960 0.007 0.000 0.251 30 G C -0.388 174.517 174.900 0.009 0.000 1.008 30 G CA 0.296 45.398 45.100 0.003 0.000 0.724 30 G HN 0.684 nan 8.290 nan 0.000 0.514 31 D N -0.797 119.597 120.400 -0.008 0.000 2.890 31 D HA 0.340 4.984 4.640 0.007 0.000 0.233 31 D C 1.436 177.729 176.300 -0.011 0.000 1.306 31 D CA -0.725 53.277 54.000 0.004 0.000 0.929 31 D CB 1.075 41.885 40.800 0.016 0.000 1.512 31 D HN -0.025 nan 8.370 nan 0.000 0.568 32 L N 2.806 124.027 121.223 -0.003 0.000 2.353 32 L HA -0.009 4.335 4.340 0.007 0.000 0.220 32 L C 2.220 179.147 176.870 0.095 0.000 1.133 32 L CA 0.691 55.538 54.840 0.012 0.000 0.798 32 L CB -0.042 42.054 42.059 0.063 0.000 0.922 32 L HN 0.219 nan 8.230 nan 0.000 0.445 33 R N -0.904 119.650 120.500 0.089 0.000 2.316 33 R HA -0.047 4.297 4.340 0.007 0.000 0.202 33 R C 1.719 178.071 176.300 0.086 0.000 1.029 33 R CA 0.830 57.006 56.100 0.127 0.000 1.018 33 R CB -0.214 30.140 30.300 0.090 0.000 0.888 33 R HN 0.245 nan 8.270 nan 0.000 0.471 34 T N 0.743 115.311 114.554 0.024 0.000 3.118 34 T HA 0.117 4.471 4.350 0.007 0.000 0.260 34 T C 0.753 175.413 174.700 -0.066 0.000 1.139 34 T CA 0.442 62.531 62.100 -0.018 0.000 1.085 34 T CB 0.039 68.882 68.868 -0.041 0.000 0.934 34 T HN 0.090 nan 8.240 nan 0.000 0.518 35 I N 4.314 124.829 120.570 -0.093 0.000 2.396 35 I HA 0.180 4.354 4.170 0.007 0.000 0.289 35 I C -1.858 174.113 176.117 -0.244 0.000 1.056 35 I CA -2.300 58.820 61.300 -0.301 0.000 1.365 35 I CB 0.733 38.349 38.000 -0.640 0.000 1.407 35 I HN -0.045 nan 8.210 nan 0.000 0.509 36 P HA 0.080 nan 4.420 nan 0.000 0.271 36 P C 0.405 177.663 177.300 -0.070 0.000 1.218 36 P CA -0.472 62.569 63.100 -0.098 0.000 0.780 36 P CB 1.003 32.648 31.700 -0.092 0.000 0.901 37 R N 1.796 122.366 120.500 0.116 0.000 2.117 37 R HA -0.126 4.218 4.340 0.007 0.000 0.243 37 R C 2.222 178.604 176.300 0.138 0.000 1.143 37 R CA 2.323 58.563 56.100 0.233 0.000 0.968 37 R CB -1.055 29.367 30.300 0.204 0.000 0.863 37 R HN 0.706 nan 8.270 nan 0.000 0.444 38 S N 0.431 116.159 115.700 0.047 0.000 2.399 38 S HA -0.106 4.368 4.470 0.007 0.000 0.231 38 S C 1.629 176.222 174.600 -0.012 0.000 1.022 38 S CA 0.898 59.111 58.200 0.021 0.000 0.983 38 S CB -0.101 63.097 63.200 -0.003 0.000 0.803 38 S HN 0.261 nan 8.310 nan 0.000 0.480 39 E N 0.640 120.781 120.200 -0.098 0.000 2.107 39 E HA -0.020 4.334 4.350 0.007 0.000 0.191 39 E C 1.670 178.201 176.600 -0.116 0.000 0.982 39 E CA 0.710 57.004 56.400 -0.176 0.000 0.809 39 E CB -0.388 29.107 29.700 -0.343 0.000 0.756 39 E HN 0.787 nan 8.360 nan 0.000 0.459 40 W N 1.788 123.055 121.300 -0.056 0.000 2.358 40 W HA -0.158 4.503 4.660 0.001 0.000 0.303 40 W C 1.966 178.443 176.519 -0.069 0.000 1.208 40 W CA 0.418 57.705 57.345 -0.096 0.000 1.274 40 W CB 0.027 29.394 29.460 -0.155 0.000 1.138 40 W HN 0.026 nan 8.180 nan 0.000 0.515 41 D N 0.359 120.879 120.400 0.199 0.000 2.123 41 D HA -0.188 4.456 4.640 0.007 0.000 0.196 41 D C 1.990 178.337 176.300 0.079 0.000 0.992 41 D CA 1.527 55.596 54.000 0.116 0.000 0.833 41 D CB -0.596 40.257 40.800 0.088 0.000 0.954 41 D HN 0.194 nan 8.370 nan 0.000 0.455 42 I N 0.581 121.184 120.570 0.055 0.000 2.202 42 I HA -0.209 3.965 4.170 0.007 0.000 0.242 42 I C 2.594 178.737 176.117 0.043 0.000 1.091 42 I CA 0.463 61.782 61.300 0.032 0.000 1.368 42 I CB -0.177 37.824 38.000 0.001 0.000 1.058 42 I HN -0.017 nan 8.210 nan 0.000 0.410 43 L N 0.707 121.969 121.223 0.064 0.000 2.012 43 L HA -0.246 4.098 4.340 0.007 0.000 0.210 43 L C 2.458 179.380 176.870 0.086 0.000 1.073 43 L CA 1.760 56.652 54.840 0.086 0.000 0.748 43 L CB -0.166 41.990 42.059 0.163 0.000 0.891 43 L HN 0.175 nan 8.230 nan 0.000 0.431 44 L N -0.606 120.674 121.223 0.095 0.000 2.109 44 L HA -0.185 4.159 4.340 0.007 0.000 0.207 44 L C 2.715 179.611 176.870 0.043 0.000 1.086 44 L CA 0.931 55.805 54.840 0.056 0.000 0.760 44 L CB -0.654 41.427 42.059 0.036 0.000 0.910 44 L HN 0.245 nan 8.230 nan 0.000 0.437 45 K N 0.305 120.732 120.400 0.045 0.000 2.063 45 K HA -0.201 4.123 4.320 0.007 0.000 0.208 45 K C 1.380 177.998 176.600 0.030 0.000 1.048 45 K CA 1.522 57.830 56.287 0.035 0.000 0.928 45 K CB -0.154 32.366 32.500 0.033 0.000 0.713 45 K HN 0.293 nan 8.250 nan 0.000 0.442 46 D N -0.018 120.400 120.400 0.031 0.000 2.378 46 D HA -0.071 4.573 4.640 0.007 0.000 0.222 46 D C 1.179 177.494 176.300 0.026 0.000 0.980 46 D CA 0.488 54.503 54.000 0.026 0.000 0.907 46 D CB 0.342 41.156 40.800 0.024 0.000 0.899 46 D HN -0.007 nan 8.370 nan 0.000 0.527 47 V N -0.325 119.606 119.914 0.028 0.000 3.528 47 V HA 0.062 4.186 4.120 0.007 0.000 0.294 47 V C 0.408 176.517 176.094 0.026 0.000 1.404 47 V CA -0.046 62.269 62.300 0.025 0.000 1.065 47 V CB -0.197 31.641 31.823 0.025 0.000 0.904 47 V HN 0.143 nan 8.190 nan 0.000 0.435 48 Q N -0.916 118.901 119.800 0.029 0.000 2.493 48 Q HA -0.191 4.153 4.340 0.007 0.000 0.278 48 Q C -0.223 175.799 176.000 0.036 0.000 1.198 48 Q CA 0.538 56.361 55.803 0.032 0.000 0.880 48 Q CB -1.892 26.866 28.738 0.033 0.000 1.260 48 Q HN 0.661 nan 8.270 nan 0.000 0.470 49 C N 0.322 119.641 119.300 0.032 0.000 2.889 49 C HA 0.865 5.329 4.460 0.007 0.000 0.307 49 C C 0.274 175.281 174.990 0.028 0.000 1.251 49 C CA -0.001 59.034 59.018 0.029 0.000 1.593 49 C CB 2.072 29.823 27.740 0.019 0.000 2.104 49 C HN 0.544 nan 8.230 nan 0.000 0.476 50 S N 0.411 116.127 115.700 0.027 0.000 2.541 50 S HA 0.723 5.197 4.470 0.007 0.000 0.271 50 S C -1.166 173.454 174.600 0.034 0.000 1.133 50 S CA -0.651 57.569 58.200 0.032 0.000 0.876 50 S CB 0.552 63.772 63.200 0.034 0.000 1.105 50 S HN 0.591 nan 8.310 nan 0.000 0.470 51 I N 2.517 123.118 120.570 0.052 0.000 2.471 51 I HA 0.236 4.410 4.170 0.007 0.000 0.286 51 I C 1.090 177.245 176.117 0.064 0.000 1.079 51 I CA -0.353 60.994 61.300 0.080 0.000 1.398 51 I CB 0.577 38.672 38.000 0.158 0.000 1.403 51 I HN 0.829 nan 8.210 nan 0.000 0.530 52 I N 1.943 122.543 120.570 0.050 0.000 4.154 52 I HA 0.401 4.575 4.170 0.007 0.000 0.334 52 I C 0.309 176.435 176.117 0.016 0.000 1.371 52 I CA 0.094 61.410 61.300 0.027 0.000 1.110 52 I CB 0.701 38.709 38.000 0.014 0.000 1.085 52 I HN 0.527 nan 8.210 nan 0.000 0.398 53 S N 0.203 115.914 115.700 0.020 0.000 2.675 53 S HA 0.546 5.020 4.470 0.007 0.000 0.297 53 S C -1.360 173.199 174.600 -0.067 0.000 1.035 53 S CA -0.453 57.736 58.200 -0.019 0.000 0.852 53 S CB 1.488 64.673 63.200 -0.025 0.000 1.051 53 S HN 0.075 nan 8.310 nan 0.000 0.451 54 V N 3.156 122.988 119.914 -0.137 0.000 2.709 54 V HA 0.788 4.912 4.120 0.007 0.000 0.308 54 V C -0.493 175.457 176.094 -0.240 0.000 1.062 54 V CA -0.558 61.551 62.300 -0.318 0.000 0.901 54 V CB 2.181 33.767 31.823 -0.396 0.000 1.003 54 V HN 0.911 nan 8.190 nan 0.000 0.425 55 T N 4.216 118.607 114.554 -0.273 0.000 2.937 55 T HA 0.459 4.813 4.350 0.007 0.000 0.297 55 T C -0.735 173.859 174.700 -0.177 0.000 0.991 55 T CA -0.754 61.243 62.100 -0.171 0.000 0.990 55 T CB 1.215 70.014 68.868 -0.115 0.000 0.991 55 T HN 0.606 nan 8.240 nan 0.000 0.440 56 K N 2.322 122.643 120.400 -0.133 0.000 2.221 56 K HA 0.703 5.027 4.320 0.007 0.000 0.258 56 K C 0.511 177.075 176.600 -0.060 0.000 0.944 56 K CA -0.858 55.368 56.287 -0.101 0.000 0.823 56 K CB 1.716 34.164 32.500 -0.087 0.000 1.113 56 K HN 0.705 nan 8.250 nan 0.000 0.431 57 T N -2.197 112.330 114.554 -0.045 0.000 2.819 57 T HA 0.225 4.579 4.350 0.007 0.000 0.271 57 T C 0.542 175.232 174.700 -0.016 0.000 0.986 57 T CA -0.604 61.480 62.100 -0.027 0.000 0.989 57 T CB 0.649 69.504 68.868 -0.022 0.000 1.396 57 T HN 0.304 nan 8.240 nan 0.000 0.597 58 D N -0.233 120.162 120.400 -0.008 0.000 2.162 58 D HA 0.069 4.713 4.640 0.007 0.000 0.203 58 D C 1.871 178.174 176.300 0.004 0.000 0.967 58 D CA 1.058 55.058 54.000 -0.000 0.000 0.840 58 D CB 0.040 40.842 40.800 0.003 0.000 0.972 58 D HN 0.505 nan 8.370 nan 0.000 0.482 59 K N -0.331 120.071 120.400 0.003 0.000 2.202 59 K HA 0.065 4.389 4.320 0.007 0.000 0.201 59 K C 0.894 177.495 176.600 0.002 0.000 1.051 59 K CA 0.413 56.704 56.287 0.008 0.000 0.977 59 K CB 0.456 32.962 32.500 0.011 0.000 0.792 59 K HN 0.271 nan 8.250 nan 0.000 0.469 60 Q N 0.022 119.818 119.800 -0.006 0.000 2.482 60 Q HA 0.341 4.685 4.340 0.007 0.000 0.286 60 Q C -1.687 174.300 176.000 -0.021 0.000 1.007 60 Q CA -0.914 54.883 55.803 -0.011 0.000 0.801 60 Q CB 1.672 30.397 28.738 -0.021 0.000 1.455 60 Q HN -0.121 nan 8.270 nan 0.000 0.398 61 E N 0.384 120.579 120.200 -0.009 0.000 2.158 61 E HA 0.662 5.016 4.350 0.007 0.000 0.271 61 E C -1.330 175.234 176.600 -0.060 0.000 0.911 61 E CA -0.897 55.465 56.400 -0.064 0.000 0.767 61 E CB 2.069 31.763 29.700 -0.009 0.000 1.120 61 E HN 0.611 nan 8.360 nan 0.000 0.405 62 A N 3.427 126.142 122.820 -0.174 0.000 2.318 62 A HA 0.594 4.918 4.320 0.007 0.000 0.324 62 A C -1.528 175.921 177.584 -0.224 0.000 1.170 62 A CA -0.526 51.453 52.037 -0.096 0.000 0.810 62 A CB 0.380 19.338 19.000 -0.071 0.000 1.198 62 A HN 0.534 nan 8.150 nan 0.000 0.484 63 Y N 1.203 121.434 120.300 -0.116 0.000 2.364 63 Y HA 0.482 5.034 4.550 0.002 0.000 0.340 63 Y C 0.046 175.895 175.900 -0.086 0.000 0.975 63 Y CA -0.921 57.113 58.100 -0.111 0.000 1.089 63 Y CB 2.006 40.365 38.460 -0.168 0.000 1.192 63 Y HN 0.384 nan 8.280 nan 0.000 0.454 64 V N 5.499 125.455 119.914 0.069 0.000 2.407 64 V HA 0.396 4.520 4.120 0.007 0.000 0.278 64 V C 0.031 176.151 176.094 0.043 0.000 1.037 64 V CA -0.647 61.673 62.300 0.034 0.000 0.900 64 V CB 0.756 32.583 31.823 0.006 0.000 0.983 64 V HN 0.607 nan 8.190 nan 0.000 0.459 65 L N 4.235 125.474 121.223 0.027 0.000 2.304 65 L HA 0.920 5.264 4.340 0.007 0.000 0.268 65 L C 0.255 177.135 176.870 0.018 0.000 1.010 65 L CA -0.324 54.529 54.840 0.020 0.000 0.813 65 L CB 2.100 44.161 42.059 0.004 0.000 1.315 65 L HN 0.823 nan 8.230 nan 0.000 0.445 66 S N -1.713 113.999 115.700 0.020 0.000 2.703 66 S HA 0.491 4.965 4.470 0.007 0.000 0.273 66 S C -1.191 173.428 174.600 0.031 0.000 1.178 66 S CA -1.058 57.153 58.200 0.019 0.000 0.838 66 S CB 1.924 65.126 63.200 0.003 0.000 1.178 66 S HN 0.464 nan 8.310 nan 0.000 0.494 67 E N 0.000 120.219 120.200 0.031 0.000 2.725 67 E HA 0.000 4.354 4.350 0.007 0.000 0.291 67 E CA 0.000 56.427 56.400 0.045 0.000 0.976 67 E CB 0.000 29.740 29.700 0.066 0.000 0.812 67 E HN 0.000 nan 8.360 nan 0.000 0.440