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 3epa_1_B DATA FIRST_RESID 5 DATA SEQUENCE HFFEGTEKLL EVWFSXXXXX XXXXSGDLRT 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 0.000 175.475 175.328 0.245 0.000 0.993 5 H CA 0.000 56.133 56.048 0.142 0.000 1.023 5 H CB 0.000 29.819 29.762 0.095 0.000 1.292 6 F N 4.995 124.564 119.950 -0.634 0.000 2.708 6 F HA 0.544 5.070 4.527 -0.001 0.000 0.309 6 F C -2.551 173.056 175.800 -0.321 0.000 1.120 6 F CA -0.691 57.077 58.000 -0.387 0.000 0.978 6 F CB 1.513 40.421 39.000 -0.153 0.000 1.283 6 F HN 0.387 nan 8.300 nan 0.000 0.439 7 F N 3.951 123.081 119.950 -1.367 0.000 2.569 7 F HA 0.516 5.043 4.527 -0.001 0.000 0.312 7 F C -1.138 173.951 175.800 -1.185 0.000 1.109 7 F CA -0.582 56.860 58.000 -0.930 0.000 0.919 7 F CB 1.748 40.476 39.000 -0.452 0.000 1.211 7 F HN 0.526 nan 8.300 nan 0.000 0.446 8 E N 3.087 122.449 120.200 -1.397 0.000 1.963 8 E HA 0.352 4.701 4.350 -0.001 0.000 0.274 8 E C 0.857 177.054 176.600 -0.672 0.000 1.061 8 E CA 0.236 56.166 56.400 -0.784 0.000 0.847 8 E CB 0.816 30.288 29.700 -0.381 0.000 1.083 8 E HN 0.788 nan 8.360 nan 0.000 0.402 9 G N 3.159 111.803 108.800 -0.262 0.000 2.448 9 G HA2 -0.143 3.816 3.960 -0.001 0.000 0.218 9 G HA3 -0.143 3.816 3.960 -0.001 0.000 0.218 9 G C 0.614 175.493 174.900 -0.036 0.000 1.135 9 G CA 0.243 45.338 45.100 -0.008 0.000 0.784 9 G HN 0.501 nan 8.290 nan 0.000 0.543 10 T N 2.010 116.529 114.554 -0.060 0.000 2.871 10 T HA 0.260 4.609 4.350 -0.001 0.000 0.296 10 T C -0.040 174.635 174.700 -0.042 0.000 0.998 10 T CA 0.455 62.536 62.100 -0.031 0.000 1.162 10 T CB 0.833 69.691 68.868 -0.016 0.000 0.947 10 T HN 0.402 nan 8.240 nan 0.000 0.536 11 E N 2.140 122.329 120.200 -0.018 0.000 2.250 11 E HA 0.409 4.758 4.350 -0.001 0.000 0.269 11 E C -0.274 176.318 176.600 -0.013 0.000 1.018 11 E CA -0.905 55.486 56.400 -0.016 0.000 0.873 11 E CB 1.199 30.898 29.700 -0.001 0.000 1.134 11 E HN 0.415 nan 8.360 nan 0.000 0.403 12 K N 1.345 121.737 120.400 -0.013 0.000 2.213 12 K HA 0.447 4.766 4.320 -0.001 0.000 0.270 12 K C -1.153 175.444 176.600 -0.005 0.000 1.002 12 K CA -0.816 55.466 56.287 -0.008 0.000 0.868 12 K CB 1.077 33.571 32.500 -0.010 0.000 1.093 12 K HN 0.205 nan 8.250 nan 0.000 0.454 13 L N 4.143 125.365 121.223 -0.001 0.000 2.362 13 L HA 0.512 4.851 4.340 -0.001 0.000 0.275 13 L C -1.812 175.058 176.870 0.002 0.000 0.998 13 L CA -0.890 53.950 54.840 -0.000 0.000 0.820 13 L CB 1.539 43.600 42.059 0.004 0.000 1.270 13 L HN 0.543 nan 8.230 nan 0.000 0.415 14 L N 4.417 125.638 121.223 -0.003 0.000 2.381 14 L HA 0.634 4.974 4.340 -0.001 0.000 0.274 14 L C -1.048 175.817 176.870 -0.009 0.000 0.988 14 L CA 0.012 54.851 54.840 -0.001 0.000 0.824 14 L CB 1.734 43.794 42.059 0.001 0.000 1.263 14 L HN 0.797 nan 8.230 nan 0.000 0.410 15 E N 4.057 124.258 120.200 0.002 0.000 2.241 15 E HA 0.661 5.010 4.350 -0.001 0.000 0.263 15 E C -2.015 174.586 176.600 0.002 0.000 0.882 15 E CA -0.637 55.761 56.400 -0.004 0.000 0.769 15 E CB 1.855 31.589 29.700 0.056 0.000 1.185 15 E HN 0.444 nan 8.360 nan 0.000 0.415 16 V N 4.350 124.213 119.914 -0.085 0.000 2.577 16 V HA 0.436 4.555 4.120 -0.001 0.000 0.303 16 V C -1.183 174.770 176.094 -0.235 0.000 1.042 16 V CA -0.781 61.421 62.300 -0.164 0.000 0.872 16 V CB 1.244 32.875 31.823 -0.320 0.000 0.998 16 V HN 0.657 nan 8.190 nan 0.000 0.423 17 W N 3.979 125.122 121.300 -0.261 0.000 2.376 17 W HA 0.735 5.395 4.660 -0.001 0.000 0.312 17 W C -0.378 176.008 176.519 -0.221 0.000 1.060 17 W CA -0.479 56.786 57.345 -0.132 0.000 1.221 17 W CB 1.181 30.608 29.460 -0.055 0.000 1.281 17 W HN 0.378 nan 8.180 nan 0.000 0.456 18 F N 2.161 122.231 119.950 0.200 0.000 2.380 18 F HA 0.636 5.163 4.527 -0.001 0.000 0.321 18 F C 1.056 176.941 175.800 0.141 0.000 1.103 18 F CA -0.298 57.784 58.000 0.136 0.000 1.067 18 F CB 1.355 40.404 39.000 0.082 0.000 1.265 18 F HN 0.274 nan 8.300 nan 0.000 0.517 30 G N 2.070 110.862 108.800 -0.013 0.000 2.168 30 G HA2 -0.217 3.742 3.960 -0.001 0.000 0.257 30 G HA3 -0.217 3.742 3.960 -0.001 0.000 0.257 30 G C -0.470 174.437 174.900 0.010 0.000 0.997 30 G CA 0.735 45.837 45.100 0.004 0.000 0.708 30 G HN 0.553 nan 8.290 nan 0.000 0.520 31 D N -0.899 119.498 120.400 -0.004 0.000 2.970 31 D HA 0.359 4.999 4.640 -0.001 0.000 0.230 31 D C 1.469 177.769 176.300 -0.000 0.000 1.276 31 D CA -0.708 53.298 54.000 0.010 0.000 0.910 31 D CB 1.164 41.977 40.800 0.021 0.000 1.590 31 D HN -0.033 nan 8.370 nan 0.000 0.551 32 L N 2.763 123.995 121.223 0.015 0.000 2.201 32 L HA -0.026 4.313 4.340 -0.001 0.000 0.212 32 L C 2.265 179.214 176.870 0.133 0.000 1.105 32 L CA 0.741 55.606 54.840 0.042 0.000 0.775 32 L CB -0.061 42.045 42.059 0.080 0.000 0.913 32 L HN 0.245 nan 8.230 nan 0.000 0.440 33 R N -0.318 120.254 120.500 0.120 0.000 2.285 33 R HA -0.100 4.239 4.340 -0.001 0.000 0.213 33 R C 2.080 178.453 176.300 0.123 0.000 1.068 33 R CA 1.481 57.676 56.100 0.159 0.000 1.004 33 R CB -0.432 29.934 30.300 0.110 0.000 0.873 33 R HN 0.483 nan 8.270 nan 0.000 0.467 34 T N -1.574 113.013 114.554 0.055 0.000 3.118 34 T HA 0.107 4.457 4.350 -0.001 0.000 0.260 34 T C 0.901 175.580 174.700 -0.035 0.000 1.139 34 T CA 0.154 62.259 62.100 0.010 0.000 1.085 34 T CB -0.124 68.734 68.868 -0.017 0.000 0.934 34 T HN 0.027 nan 8.240 nan 0.000 0.518 35 I N 4.349 124.888 120.570 -0.052 0.000 2.533 35 I HA 0.223 4.392 4.170 -0.001 0.000 0.284 35 I C -1.799 174.177 176.117 -0.234 0.000 1.109 35 I CA -2.258 58.882 61.300 -0.267 0.000 1.412 35 I CB 0.672 38.334 38.000 -0.563 0.000 1.396 35 I HN 0.111 nan 8.210 nan 0.000 0.543 36 P HA 0.143 nan 4.420 nan 0.000 0.277 36 P C 0.358 177.584 177.300 -0.123 0.000 1.240 36 P CA -0.551 62.474 63.100 -0.126 0.000 0.798 36 P CB 1.026 32.662 31.700 -0.106 0.000 0.979 37 R N 1.553 122.099 120.500 0.077 0.000 2.113 37 R HA -0.143 4.196 4.340 -0.001 0.000 0.244 37 R C 2.303 178.659 176.300 0.094 0.000 1.142 37 R CA 2.433 58.639 56.100 0.178 0.000 0.953 37 R CB -1.430 28.965 30.300 0.158 0.000 0.860 37 R HN 0.729 nan 8.270 nan 0.000 0.438 38 S N 0.578 116.288 115.700 0.017 0.000 2.383 38 S HA -0.130 4.339 4.470 -0.001 0.000 0.229 38 S C 1.668 176.247 174.600 -0.036 0.000 1.030 38 S CA 1.031 59.230 58.200 -0.002 0.000 1.002 38 S CB -0.126 63.062 63.200 -0.020 0.000 0.829 38 S HN 0.254 nan 8.310 nan 0.000 0.467 39 E N 0.867 120.989 120.200 -0.131 0.000 2.047 39 E HA -0.057 4.293 4.350 -0.001 0.000 0.191 39 E C 1.764 178.285 176.600 -0.131 0.000 0.987 39 E CA 1.004 57.279 56.400 -0.209 0.000 0.799 39 E CB -0.554 28.903 29.700 -0.404 0.000 0.752 39 E HN 0.803 nan 8.360 nan 0.000 0.449 40 W N 1.866 123.126 121.300 -0.067 0.000 2.338 40 W HA -0.175 4.484 4.660 -0.002 0.000 0.304 40 W C 2.018 178.488 176.519 -0.081 0.000 1.212 40 W CA 0.491 57.771 57.345 -0.109 0.000 1.264 40 W CB -0.057 29.294 29.460 -0.183 0.000 1.142 40 W HN 0.045 nan 8.180 nan 0.000 0.512 41 D N 0.314 120.821 120.400 0.179 0.000 2.117 41 D HA -0.174 4.465 4.640 -0.001 0.000 0.197 41 D C 1.992 178.333 176.300 0.069 0.000 0.987 41 D CA 1.501 55.563 54.000 0.103 0.000 0.829 41 D CB -0.555 40.292 40.800 0.078 0.000 0.961 41 D HN 0.203 nan 8.370 nan 0.000 0.460 42 I N 0.737 121.334 120.570 0.045 0.000 2.163 42 I HA -0.203 3.966 4.170 -0.001 0.000 0.240 42 I C 2.613 178.753 176.117 0.037 0.000 1.081 42 I CA 0.480 61.795 61.300 0.025 0.000 1.353 42 I CB -0.168 37.830 38.000 -0.004 0.000 1.054 42 I HN -0.028 nan 8.210 nan 0.000 0.407 43 L N 0.636 121.892 121.223 0.054 0.000 2.042 43 L HA -0.248 4.092 4.340 -0.001 0.000 0.210 43 L C 2.436 179.353 176.870 0.078 0.000 1.076 43 L CA 1.732 56.617 54.840 0.075 0.000 0.749 43 L CB -0.160 41.980 42.059 0.134 0.000 0.893 43 L HN 0.195 nan 8.230 nan 0.000 0.432 44 L N -0.228 121.048 121.223 0.087 0.000 2.072 44 L HA -0.212 4.128 4.340 -0.001 0.000 0.205 44 L C 2.667 179.562 176.870 0.042 0.000 1.079 44 L CA 1.462 56.335 54.840 0.054 0.000 0.752 44 L CB -0.552 41.530 42.059 0.039 0.000 0.906 44 L HN 0.294 nan 8.230 nan 0.000 0.436 45 K N 0.165 120.591 120.400 0.043 0.000 2.147 45 K HA -0.200 4.119 4.320 -0.001 0.000 0.205 45 K C 1.469 178.087 176.600 0.030 0.000 1.049 45 K CA 1.467 57.775 56.287 0.034 0.000 0.936 45 K CB 0.055 32.574 32.500 0.032 0.000 0.722 45 K HN 0.215 nan 8.250 nan 0.000 0.446 46 D N 0.180 120.599 120.400 0.030 0.000 2.264 46 D HA -0.101 4.539 4.640 -0.001 0.000 0.208 46 D C 1.082 177.398 176.300 0.026 0.000 0.966 46 D CA 1.082 55.097 54.000 0.026 0.000 0.864 46 D CB 0.341 41.156 40.800 0.024 0.000 0.933 46 D HN 0.228 nan 8.370 nan 0.000 0.499 47 V N -1.141 118.791 119.914 0.029 0.000 2.933 47 V HA 0.182 4.301 4.120 -0.001 0.000 0.374 47 V C 0.019 176.130 176.094 0.029 0.000 1.321 47 V CA -0.531 61.786 62.300 0.027 0.000 1.290 47 V CB -0.299 31.540 31.823 0.026 0.000 1.346 47 V HN 0.044 nan 8.190 nan 0.000 0.560 48 Q N -1.920 117.899 119.800 0.031 0.000 2.453 48 Q HA -0.223 4.116 4.340 -0.001 0.000 0.294 48 Q C 0.070 176.094 176.000 0.040 0.000 1.295 48 Q CA 1.091 56.916 55.803 0.036 0.000 0.853 48 Q CB -2.933 25.829 28.738 0.040 0.000 1.193 48 Q HN 0.789 nan 8.270 nan 0.000 0.461 49 C N 0.272 119.593 119.300 0.035 0.000 2.971 49 C HA 0.890 5.349 4.460 -0.001 0.000 0.310 49 C C 0.368 175.377 174.990 0.031 0.000 1.285 49 C CA 0.105 59.143 59.018 0.033 0.000 1.593 49 C CB 2.350 30.105 27.740 0.025 0.000 2.076 49 C HN 0.681 nan 8.230 nan 0.000 0.472 50 S N 0.050 115.768 115.700 0.030 0.000 2.537 50 S HA 0.697 5.166 4.470 -0.001 0.000 0.270 50 S C -1.290 173.333 174.600 0.037 0.000 1.142 50 S CA -0.617 57.603 58.200 0.035 0.000 0.870 50 S CB 0.474 63.695 63.200 0.035 0.000 1.112 50 S HN 0.602 nan 8.310 nan 0.000 0.466 51 I N 2.559 123.161 120.570 0.053 0.000 2.441 51 I HA 0.260 4.429 4.170 -0.001 0.000 0.287 51 I C 1.136 177.296 176.117 0.072 0.000 1.049 51 I CA -0.530 60.821 61.300 0.084 0.000 1.381 51 I CB 0.858 38.949 38.000 0.152 0.000 1.409 51 I HN 0.831 nan 8.210 nan 0.000 0.523 52 I N 2.023 122.628 120.570 0.059 0.000 4.187 52 I HA 0.277 4.447 4.170 -0.001 0.000 0.326 52 I C 0.308 176.440 176.117 0.026 0.000 1.302 52 I CA -0.023 61.298 61.300 0.035 0.000 1.196 52 I CB 0.387 38.398 38.000 0.018 0.000 1.095 52 I HN 0.563 nan 8.210 nan 0.000 0.411 53 S N 0.116 115.834 115.700 0.030 0.000 2.558 53 S HA 0.731 5.200 4.470 -0.001 0.000 0.277 53 S C -0.962 173.604 174.600 -0.058 0.000 1.143 53 S CA -0.686 57.508 58.200 -0.010 0.000 0.865 53 S CB 2.052 65.238 63.200 -0.023 0.000 1.102 53 S HN 0.004 nan 8.310 nan 0.000 0.454 54 V N 1.038 120.872 119.914 -0.134 0.000 2.876 54 V HA 0.865 4.985 4.120 -0.001 0.000 0.312 54 V C -0.620 175.327 176.094 -0.246 0.000 1.085 54 V CA -0.581 61.521 62.300 -0.329 0.000 0.945 54 V CB 2.248 33.830 31.823 -0.402 0.000 1.017 54 V HN 1.082 nan 8.190 nan 0.000 0.428 55 T N 3.353 117.732 114.554 -0.292 0.000 3.170 55 T HA 0.400 4.749 4.350 -0.001 0.000 0.315 55 T C -0.719 173.867 174.700 -0.190 0.000 0.967 55 T CA -0.742 61.249 62.100 -0.181 0.000 1.024 55 T CB 1.022 69.815 68.868 -0.125 0.000 1.018 55 T HN 0.610 nan 8.240 nan 0.000 0.449 56 K N 2.162 122.476 120.400 -0.144 0.000 2.123 56 K HA 0.784 5.103 4.320 -0.001 0.000 0.259 56 K C 0.373 176.934 176.600 -0.066 0.000 0.960 56 K CA -0.862 55.359 56.287 -0.110 0.000 0.872 56 K CB 1.555 34.003 32.500 -0.086 0.000 1.079 56 K HN 0.697 nan 8.250 nan 0.000 0.440 57 T N -2.143 112.382 114.554 -0.049 0.000 2.831 57 T HA 0.230 4.579 4.350 -0.001 0.000 0.287 57 T C 0.400 175.090 174.700 -0.017 0.000 1.070 57 T CA -0.742 61.340 62.100 -0.030 0.000 1.010 57 T CB 1.042 69.894 68.868 -0.026 0.000 1.264 57 T HN 0.378 nan 8.240 nan 0.000 0.532 58 D N 0.331 120.726 120.400 -0.008 0.000 2.092 58 D HA -0.010 4.630 4.640 -0.001 0.000 0.193 58 D C 1.845 178.148 176.300 0.005 0.000 0.994 58 D CA 1.356 55.356 54.000 0.000 0.000 0.828 58 D CB -0.105 40.697 40.800 0.004 0.000 0.963 58 D HN 0.442 nan 8.370 nan 0.000 0.450 59 K N -0.110 120.293 120.400 0.005 0.000 1.984 59 K HA 0.012 4.331 4.320 -0.001 0.000 0.209 59 K C 0.735 177.336 176.600 0.002 0.000 1.046 59 K CA 0.963 57.255 56.287 0.009 0.000 0.934 59 K CB 0.057 32.564 32.500 0.012 0.000 0.717 59 K HN 0.366 nan 8.250 nan 0.000 0.438 60 Q N -0.657 119.138 119.800 -0.009 0.000 2.495 60 Q HA 0.425 4.764 4.340 -0.001 0.000 0.287 60 Q C -1.355 174.627 176.000 -0.030 0.000 1.078 60 Q CA -0.886 54.907 55.803 -0.016 0.000 0.793 60 Q CB 1.962 30.684 28.738 -0.026 0.000 1.459 60 Q HN -0.110 nan 8.270 nan 0.000 0.422 61 E N 0.343 120.530 120.200 -0.023 0.000 2.165 61 E HA 0.622 4.972 4.350 -0.001 0.000 0.266 61 E C -1.359 175.185 176.600 -0.095 0.000 0.889 61 E CA -0.841 55.510 56.400 -0.081 0.000 0.756 61 E CB 2.039 31.738 29.700 -0.001 0.000 1.131 61 E HN 0.625 nan 8.360 nan 0.000 0.411 62 A N 3.480 126.169 122.820 -0.219 0.000 2.304 62 A HA 0.623 4.942 4.320 -0.001 0.000 0.323 62 A C -1.491 175.910 177.584 -0.306 0.000 1.195 62 A CA -0.476 51.475 52.037 -0.143 0.000 0.826 62 A CB 0.396 19.337 19.000 -0.098 0.000 1.184 62 A HN 0.547 nan 8.150 nan 0.000 0.496 63 Y N 0.955 121.189 120.300 -0.110 0.000 2.391 63 Y HA 0.485 5.034 4.550 -0.001 0.000 0.341 63 Y C -0.084 175.769 175.900 -0.079 0.000 0.965 63 Y CA -0.885 57.154 58.100 -0.102 0.000 1.067 63 Y CB 2.158 40.527 38.460 -0.152 0.000 1.199 63 Y HN 0.390 nan 8.280 nan 0.000 0.450 64 V N 5.399 125.358 119.914 0.075 0.000 2.394 64 V HA 0.426 4.546 4.120 -0.001 0.000 0.282 64 V C -0.293 175.831 176.094 0.050 0.000 1.031 64 V CA -0.703 61.620 62.300 0.039 0.000 0.881 64 V CB 1.079 32.908 31.823 0.009 0.000 0.982 64 V HN 0.573 nan 8.190 nan 0.000 0.451 65 L N 4.805 126.048 121.223 0.034 0.000 2.346 65 L HA 0.740 5.079 4.340 -0.001 0.000 0.276 65 L C 0.039 176.924 176.870 0.025 0.000 1.006 65 L CA -0.216 54.641 54.840 0.028 0.000 0.817 65 L CB 2.201 44.267 42.059 0.010 0.000 1.272 65 L HN 0.752 nan 8.230 nan 0.000 0.421 66 S N 0.806 116.521 115.700 0.025 0.000 2.526 66 S HA 0.553 5.022 4.470 -0.001 0.000 0.293 66 S C -0.316 174.303 174.600 0.032 0.000 1.092 66 S CA -0.988 57.225 58.200 0.022 0.000 0.980 66 S CB 2.003 65.206 63.200 0.004 0.000 1.048 66 S HN 0.490 nan 8.310 nan 0.000 0.483 67 E N 0.000 120.227 120.200 0.045 0.000 2.725 67 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 67 E CA 0.000 56.434 56.400 0.057 0.000 0.976 67 E CB 0.000 29.746 29.700 0.077 0.000 0.812 67 E HN 0.000 nan 8.360 nan 0.000 0.440