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 2b8k_1_L DATA FIRST_RESID 25 DATA SEQUENCE ATLKYICAEC SSKLSLSRTD AVRCKDCGHR ILLKARTKRL VQFEAR 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 25 A HA 0.000 nan 4.320 nan 0.000 0.244 25 A C 0.000 177.579 177.584 -0.008 0.000 1.274 25 A CA 0.000 52.034 52.037 -0.005 0.000 0.836 25 A CB 0.000 18.997 19.000 -0.005 0.000 0.831 26 T N -0.259 114.290 114.554 -0.008 0.000 0.541 26 T HA 0.008 4.356 4.350 -0.002 0.000 0.774 26 T C -0.030 174.658 174.700 -0.019 0.000 0.992 26 T CA 1.380 63.472 62.100 -0.013 0.000 4.077 26 T CB -0.613 68.244 68.868 -0.018 0.000 2.303 26 T HN 2.202 nan 8.240 nan 0.000 0.398 27 L N -1.978 119.229 121.223 -0.027 0.000 2.834 27 L HA 0.801 5.140 4.340 -0.002 0.000 0.277 27 L C -0.314 176.515 176.870 -0.068 0.000 0.944 27 L CA -1.143 53.673 54.840 -0.040 0.000 1.065 27 L CB 1.068 43.120 42.059 -0.012 0.000 1.623 27 L HN 0.601 nan 8.230 nan 0.000 0.347 28 K N -1.344 119.009 120.400 -0.079 0.000 2.938 28 K HA 0.337 4.656 4.320 -0.002 0.000 0.266 28 K C -0.366 176.307 176.600 0.121 0.000 2.385 28 K CA 0.064 56.270 56.287 -0.135 0.000 1.352 28 K CB 0.202 32.371 32.500 -0.551 0.000 2.647 28 K HN 0.596 nan 8.250 nan 0.000 0.385 29 Y N 0.943 121.249 120.300 0.009 0.000 2.593 29 Y HA 0.634 5.183 4.550 -0.003 0.000 0.330 29 Y C 0.667 176.573 175.900 0.010 0.000 1.223 29 Y CA -1.296 56.810 58.100 0.010 0.000 1.350 29 Y CB 1.224 39.690 38.460 0.011 0.000 1.499 29 Y HN -0.015 nan 8.280 nan 0.000 0.554 30 I N 0.054 120.743 120.570 0.198 0.000 2.918 30 I HA 0.143 4.311 4.170 -0.002 0.000 0.301 30 I C -1.293 174.871 176.117 0.078 0.000 1.312 30 I CA -0.807 60.556 61.300 0.105 0.000 1.007 30 I CB 2.267 40.310 38.000 0.070 0.000 1.281 30 I HN 0.565 nan 8.210 nan 0.000 0.440 31 C N 3.417 122.755 119.300 0.063 0.000 2.629 31 C HA 0.436 4.895 4.460 -0.002 0.000 0.410 31 C C 1.707 176.716 174.990 0.032 0.000 1.339 31 C CA 0.015 59.066 59.018 0.056 0.000 1.810 31 C CB 0.133 27.905 27.740 0.054 0.000 2.549 31 C HN 0.923 nan 8.230 nan 0.000 0.589 32 A N 3.751 126.583 122.820 0.020 0.000 2.248 32 A HA 0.029 4.347 4.320 -0.002 0.000 0.210 32 A C 1.631 179.198 177.584 -0.029 0.000 1.174 32 A CA 1.481 53.514 52.037 -0.008 0.000 0.750 32 A CB -0.190 18.797 19.000 -0.020 0.000 0.780 32 A HN 0.988 nan 8.150 nan 0.000 0.478 33 E N -2.171 118.014 120.200 -0.024 0.000 3.155 33 E HA 0.010 4.358 4.350 -0.002 0.000 0.208 33 E C 1.213 177.808 176.600 -0.008 0.000 1.060 33 E CA 0.551 56.927 56.400 -0.040 0.000 1.522 33 E CB 0.124 29.762 29.700 -0.104 0.000 1.433 33 E HN 0.652 nan 8.360 nan 0.000 0.709 34 C N 2.128 121.438 119.300 0.017 0.000 2.559 34 C HA 0.287 4.746 4.460 -0.002 0.000 0.300 34 C C 0.859 175.864 174.990 0.025 0.000 1.288 34 C CA -0.739 58.294 59.018 0.026 0.000 1.699 34 C CB -1.819 25.947 27.740 0.044 0.000 1.819 34 C HN 0.242 nan 8.230 nan 0.000 0.600 35 S N 1.593 117.306 115.700 0.022 0.000 4.076 35 S HA -0.090 4.379 4.470 -0.002 0.000 0.169 35 S C 0.105 174.721 174.600 0.027 0.000 0.372 35 S CA 0.953 59.167 58.200 0.025 0.000 1.357 35 S CB -1.787 61.423 63.200 0.016 0.000 1.728 35 S HN 1.547 nan 8.310 nan 0.000 0.295 36 S N 1.268 116.988 115.700 0.034 0.000 2.789 36 S HA 0.454 4.923 4.470 -0.002 0.000 0.286 36 S C -0.438 174.182 174.600 0.033 0.000 1.153 36 S CA -1.306 56.911 58.200 0.029 0.000 1.084 36 S CB 0.945 64.161 63.200 0.028 0.000 1.036 36 S HN 0.623 nan 8.310 nan 0.000 0.484 37 K N 2.127 122.544 120.400 0.027 0.000 2.427 37 K HA -0.118 4.201 4.320 -0.002 0.000 0.262 37 K C 0.319 176.929 176.600 0.017 0.000 1.094 37 K CA 0.073 56.374 56.287 0.022 0.000 1.184 37 K CB 0.065 32.570 32.500 0.008 0.000 0.796 37 K HN 0.590 nan 8.250 nan 0.000 0.491 38 L N 2.474 123.712 121.223 0.025 0.000 2.864 38 L HA 0.246 4.585 4.340 -0.002 0.000 0.177 38 L C 0.034 176.875 176.870 -0.048 0.000 1.341 38 L CA 1.251 56.099 54.840 0.014 0.000 0.892 38 L CB -0.072 42.025 42.059 0.064 0.000 1.290 38 L HN 0.853 nan 8.230 nan 0.000 0.545 39 S N -1.814 113.813 115.700 -0.123 0.000 3.218 39 S HA 0.032 4.501 4.470 -0.002 0.000 0.840 39 S C -0.730 173.748 174.600 -0.204 0.000 1.043 39 S CA 0.306 58.328 58.200 -0.298 0.000 1.212 39 S CB -1.081 61.994 63.200 -0.208 0.000 0.842 39 S HN 0.702 nan 8.310 nan 0.000 0.264 40 L N 1.166 122.231 121.223 -0.263 0.000 2.697 40 L HA 0.686 5.024 4.340 -0.002 0.000 0.311 40 L C -0.205 176.612 176.870 -0.087 0.000 0.742 40 L CA -0.233 54.543 54.840 -0.107 0.000 1.131 40 L CB 0.787 42.841 42.059 -0.009 0.000 1.701 40 L HN 1.428 nan 8.230 nan 0.000 0.339 41 S N -1.395 114.300 115.700 -0.008 0.000 2.862 41 S HA 0.478 4.947 4.470 -0.002 0.000 0.300 41 S C -1.265 173.358 174.600 0.039 0.000 1.240 41 S CA -1.114 57.096 58.200 0.016 0.000 1.025 41 S CB 1.214 64.410 63.200 -0.006 0.000 1.340 41 S HN 0.498 nan 8.310 nan 0.000 0.544 42 R N 1.181 121.699 120.500 0.030 0.000 2.638 42 R HA 0.360 4.699 4.340 -0.002 0.000 0.268 42 R C 0.434 176.748 176.300 0.024 0.000 1.006 42 R CA 1.127 57.245 56.100 0.029 0.000 1.088 42 R CB -0.576 29.736 30.300 0.020 0.000 0.950 42 R HN 0.810 nan 8.270 nan 0.000 0.419 43 T N -0.079 114.490 114.554 0.024 0.000 8.547 43 T HA -0.191 4.157 4.350 -0.002 0.000 0.354 43 T C 0.276 174.988 174.700 0.020 0.000 1.814 43 T CA 1.701 63.813 62.100 0.020 0.000 2.663 43 T CB -0.885 67.991 68.868 0.013 0.000 2.776 43 T HN 0.738 nan 8.240 nan 0.000 1.256 44 D N 1.381 121.796 120.400 0.026 0.000 2.344 44 D HA 0.431 5.069 4.640 -0.002 0.000 0.242 44 D C 1.395 177.714 176.300 0.032 0.000 1.159 44 D CA 0.890 54.906 54.000 0.025 0.000 0.859 44 D CB -0.375 40.441 40.800 0.026 0.000 0.925 44 D HN 0.893 nan 8.370 nan 0.000 0.510 45 A N -0.566 122.271 122.820 0.029 0.000 5.949 45 A HA -0.285 4.034 4.320 -0.002 0.000 0.275 45 A C 0.348 177.958 177.584 0.042 0.000 2.055 45 A CA 0.762 52.816 52.037 0.028 0.000 0.713 45 A CB -0.638 18.374 19.000 0.020 0.000 1.146 45 A HN 0.302 nan 8.150 nan 0.000 0.370 46 V N 0.394 120.331 119.914 0.038 0.000 3.076 46 V HA 0.365 4.483 4.120 -0.002 0.000 0.374 46 V C 0.363 176.483 176.094 0.044 0.000 1.303 46 V CA 0.259 62.590 62.300 0.051 0.000 1.602 46 V CB 0.116 31.958 31.823 0.032 0.000 1.167 46 V HN 0.805 nan 8.190 nan 0.000 0.596 47 R N -0.165 120.360 120.500 0.043 0.000 3.024 47 R HA 0.802 5.141 4.340 -0.002 0.000 0.224 47 R C -0.812 175.514 176.300 0.043 0.000 1.490 47 R CA -0.408 55.711 56.100 0.033 0.000 1.057 47 R CB 1.894 32.202 30.300 0.013 0.000 1.723 47 R HN 0.472 nan 8.270 nan 0.000 0.520 48 C N 0.334 119.652 119.300 0.031 0.000 2.848 48 C HA 0.458 4.917 4.460 -0.002 0.000 0.317 48 C C -1.039 173.963 174.990 0.021 0.000 1.260 48 C CA -0.888 58.152 59.018 0.037 0.000 1.656 48 C CB 1.514 29.285 27.740 0.051 0.000 2.174 48 C HN 0.526 nan 8.230 nan 0.000 0.479 49 K N 3.577 123.991 120.400 0.023 0.000 2.228 49 K HA 0.295 4.614 4.320 -0.002 0.000 0.284 49 K C 0.212 176.820 176.600 0.012 0.000 1.088 49 K CA 0.983 57.278 56.287 0.014 0.000 0.941 49 K CB 0.084 32.593 32.500 0.015 0.000 1.158 49 K HN 0.935 nan 8.250 nan 0.000 0.438 50 D N -0.056 120.345 120.400 0.002 0.000 4.899 50 D HA -0.223 4.416 4.640 -0.002 0.000 0.147 50 D C -0.717 175.570 176.300 -0.022 0.000 0.659 50 D CA 1.555 55.553 54.000 -0.004 0.000 1.443 50 D CB -1.052 39.753 40.800 0.007 0.000 0.922 50 D HN 0.607 nan 8.370 nan 0.000 0.544 51 C N 2.234 121.529 119.300 -0.007 0.000 2.592 51 C HA 0.643 5.101 4.460 -0.002 0.000 0.408 51 C C 2.117 177.057 174.990 -0.083 0.000 1.436 51 C CA 0.206 59.197 59.018 -0.045 0.000 1.595 51 C CB -0.337 27.469 27.740 0.111 0.000 2.487 51 C HN 0.561 nan 8.230 nan 0.000 0.610 52 G N 2.013 110.686 108.800 -0.212 0.000 2.396 52 G HA2 -0.051 3.907 3.960 -0.002 0.000 0.214 52 G HA3 -0.051 3.907 3.960 -0.002 0.000 0.214 52 G C 0.720 175.569 174.900 -0.085 0.000 1.166 52 G CA -0.026 44.994 45.100 -0.133 0.000 0.793 52 G HN 0.980 nan 8.290 nan 0.000 0.533 53 H N 1.272 120.346 119.070 0.007 0.000 1.448 53 H HA -0.125 4.430 4.556 -0.002 0.000 0.327 53 H C 0.437 175.768 175.328 0.004 0.000 0.748 53 H CA 0.721 56.772 56.048 0.005 0.000 1.109 53 H CB -0.683 29.082 29.762 0.005 0.000 1.437 53 H HN 0.445 nan 8.280 nan 0.000 0.238 54 R N 2.840 123.385 120.500 0.075 0.000 4.828 54 R HA 0.044 4.382 4.340 -0.002 0.000 0.167 54 R C 1.690 178.013 176.300 0.037 0.000 2.071 54 R CA 0.174 56.301 56.100 0.045 0.000 1.630 54 R CB -0.390 29.923 30.300 0.021 0.000 1.359 54 R HN 0.573 nan 8.270 nan 0.000 0.834 55 I N -2.266 118.333 120.570 0.047 0.000 3.325 55 I HA 0.149 4.317 4.170 -0.002 0.000 0.237 55 I C 0.334 176.441 176.117 -0.016 0.000 1.068 55 I CA -0.413 60.896 61.300 0.014 0.000 1.511 55 I CB -0.261 37.750 38.000 0.018 0.000 1.409 55 I HN 0.114 nan 8.210 nan 0.000 0.464 56 L N 2.479 123.702 121.223 -0.000 0.000 2.912 56 L HA -0.155 4.184 4.340 -0.002 0.000 0.582 56 L C -0.017 176.807 176.870 -0.078 0.000 1.001 56 L CA -0.194 54.634 54.840 -0.020 0.000 1.305 56 L CB -0.993 41.045 42.059 -0.036 0.000 1.620 56 L HN 0.382 nan 8.230 nan 0.000 0.785 57 L N 2.974 124.178 121.223 -0.032 0.000 2.867 57 L HA 0.324 4.663 4.340 -0.002 0.000 0.158 57 L C 1.342 178.184 176.870 -0.045 0.000 1.387 57 L CA -0.064 54.752 54.840 -0.041 0.000 1.696 57 L CB 0.134 42.192 42.059 -0.002 0.000 2.480 57 L HN 0.667 nan 8.230 nan 0.000 0.522 58 K N -0.842 119.570 120.400 0.020 0.000 2.582 58 K HA 0.306 4.624 4.320 -0.002 0.000 0.204 58 K C -0.372 176.307 176.600 0.131 0.000 1.221 58 K CA 0.445 56.797 56.287 0.109 0.000 1.048 58 K CB 1.000 33.531 32.500 0.051 0.000 1.011 58 K HN 0.653 nan 8.250 nan 0.000 0.597 59 A N 1.461 124.331 122.820 0.084 0.000 3.424 59 A HA -0.251 4.068 4.320 -0.002 0.000 0.648 59 A C -0.049 177.570 177.584 0.059 0.000 0.793 59 A CA 0.817 52.894 52.037 0.066 0.000 0.762 59 A CB -0.546 18.496 19.000 0.070 0.000 3.582 59 A HN 0.578 nan 8.150 nan 0.000 0.543 60 R N -0.447 120.081 120.500 0.046 0.000 3.073 60 R HA 0.382 4.720 4.340 -0.002 0.000 0.290 60 R C 0.164 176.490 176.300 0.044 0.000 1.130 60 R CA 0.942 57.069 56.100 0.044 0.000 1.186 60 R CB 0.080 30.403 30.300 0.039 0.000 1.166 60 R HN 0.887 nan 8.270 nan 0.000 0.563 61 T N 1.254 115.833 114.554 0.042 0.000 2.855 61 T HA 0.202 4.550 4.350 -0.002 0.000 0.281 61 T C 0.488 175.207 174.700 0.033 0.000 1.007 61 T CA -0.838 61.284 62.100 0.037 0.000 1.009 61 T CB 1.867 70.756 68.868 0.035 0.000 0.983 61 T HN 0.408 nan 8.240 nan 0.000 0.455 62 K N 1.609 122.024 120.400 0.026 0.000 1.991 62 K HA -0.073 4.245 4.320 -0.002 0.000 0.212 62 K C 0.896 177.512 176.600 0.026 0.000 1.049 62 K CA 0.998 57.299 56.287 0.023 0.000 0.932 62 K CB -0.243 32.267 32.500 0.017 0.000 0.717 62 K HN 0.633 nan 8.250 nan 0.000 0.441 63 R N 2.678 123.193 120.500 0.024 0.000 2.584 63 R HA -0.090 4.249 4.340 -0.002 0.000 0.315 63 R C -0.593 175.728 176.300 0.036 0.000 0.863 63 R CA 0.008 56.123 56.100 0.025 0.000 1.139 63 R CB -0.822 29.490 30.300 0.019 0.000 0.880 63 R HN 0.050 nan 8.270 nan 0.000 0.413 64 L N 3.364 124.610 121.223 0.039 0.000 2.514 64 L HA 0.076 4.415 4.340 -0.002 0.000 0.280 64 L C 0.588 177.501 176.870 0.072 0.000 1.223 64 L CA -0.475 54.400 54.840 0.057 0.000 0.864 64 L CB 0.153 42.243 42.059 0.051 0.000 1.118 64 L HN 0.539 nan 8.230 nan 0.000 0.494 65 V N 0.469 120.458 119.914 0.125 0.000 2.547 65 V HA 0.505 4.623 4.120 -0.002 0.000 0.299 65 V C -0.323 175.907 176.094 0.227 0.000 1.040 65 V CA -0.846 61.539 62.300 0.142 0.000 0.913 65 V CB 1.494 33.455 31.823 0.229 0.000 0.992 65 V HN 0.868 nan 8.190 nan 0.000 0.449 66 Q N 1.721 121.572 119.800 0.085 0.000 2.266 66 Q HA 0.711 5.050 4.340 -0.002 0.000 0.261 66 Q C -1.984 174.056 176.000 0.067 0.000 0.985 66 Q CA -0.582 55.312 55.803 0.152 0.000 0.873 66 Q CB 1.991 30.756 28.738 0.045 0.000 1.306 66 Q HN 0.753 nan 8.270 nan 0.000 0.447 67 F N 0.353 120.304 119.950 0.002 0.000 2.613 67 F HA 0.320 4.848 4.527 0.001 0.000 0.314 67 F C -0.549 175.252 175.800 0.001 0.000 1.075 67 F CA -0.963 57.038 58.000 0.001 0.000 0.945 67 F CB 1.736 40.737 39.000 0.001 0.000 1.310 67 F HN 0.494 nan 8.300 nan 0.000 0.467 68 E N 0.278 120.593 120.200 0.192 0.000 2.338 68 E HA 0.482 4.831 4.350 -0.002 0.000 0.272 68 E C -0.023 176.648 176.600 0.119 0.000 1.029 68 E CA -0.184 56.281 56.400 0.107 0.000 0.872 68 E CB 1.048 30.789 29.700 0.067 0.000 1.015 68 E HN 0.646 nan 8.360 nan 0.000 0.417 69 A N 3.397 126.262 122.820 0.074 0.000 2.251 69 A HA 0.085 4.404 4.320 -0.002 0.000 0.209 69 A C 0.358 177.966 177.584 0.040 0.000 1.187 69 A CA 0.266 52.335 52.037 0.054 0.000 0.823 69 A CB -0.025 18.998 19.000 0.038 0.000 0.846 69 A HN 0.406 nan 8.150 nan 0.000 0.486 70 R N 0.000 120.526 120.500 0.043 0.000 2.786 70 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 70 R CA 0.000 56.119 56.100 0.032 0.000 0.921 70 R CB 0.000 30.315 30.300 0.025 0.000 0.687 70 R HN 0.000 nan 8.270 nan 0.000 0.535