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 2e2j_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 0.000 177.577 177.584 -0.012 0.000 1.274 25 A CA 0.000 52.030 52.037 -0.011 0.000 0.836 25 A CB 0.000 18.995 19.000 -0.008 0.000 0.831 26 T N 0.409 114.953 114.554 -0.018 0.000 3.946 26 T HA -0.198 4.149 4.350 -0.005 0.000 0.356 26 T C 0.227 174.914 174.700 -0.023 0.000 0.758 26 T CA 1.670 63.758 62.100 -0.020 0.000 1.911 26 T CB -2.592 66.268 68.868 -0.012 0.000 1.835 26 T HN 1.815 nan 8.240 nan 0.000 0.807 27 L N -2.522 118.681 121.223 -0.032 0.000 2.421 27 L HA 0.721 5.058 4.340 -0.005 0.000 0.263 27 L C 1.138 177.961 176.870 -0.078 0.000 1.122 27 L CA -0.969 53.849 54.840 -0.036 0.000 0.804 27 L CB 0.911 42.953 42.059 -0.027 0.000 1.150 27 L HN -0.229 nan 8.230 nan 0.000 0.457 28 K N 0.778 121.130 120.400 -0.080 0.000 2.386 28 K HA 0.318 4.635 4.320 -0.005 0.000 0.237 28 K C -0.462 175.909 176.600 -0.382 0.000 1.122 28 K CA 0.395 56.548 56.287 -0.222 0.000 0.838 28 K CB 0.169 32.636 32.500 -0.055 0.000 1.364 28 K HN 0.524 nan 8.250 nan 0.000 0.440 29 Y N 0.003 120.306 120.300 0.006 0.000 2.536 29 Y HA 0.494 5.042 4.550 -0.004 0.000 0.347 29 Y C -0.159 175.745 175.900 0.007 0.000 1.000 29 Y CA -0.843 57.261 58.100 0.007 0.000 1.051 29 Y CB 1.770 40.235 38.460 0.008 0.000 1.259 29 Y HN -0.034 nan 8.280 nan 0.000 0.468 30 I N 2.279 122.951 120.570 0.169 0.000 2.436 30 I HA 0.281 4.448 4.170 -0.005 0.000 0.289 30 I C -0.410 175.758 176.117 0.086 0.000 1.010 30 I CA -0.800 60.557 61.300 0.096 0.000 1.098 30 I CB 1.309 39.342 38.000 0.055 0.000 1.266 30 I HN 0.716 nan 8.210 nan 0.000 0.434 31 C N 5.027 124.364 119.300 0.063 0.000 2.676 31 C HA 0.403 4.860 4.460 -0.005 0.000 0.416 31 C C 1.816 176.823 174.990 0.029 0.000 1.299 31 C CA 0.167 59.212 59.018 0.045 0.000 2.048 31 C CB 0.606 28.368 27.740 0.037 0.000 2.713 31 C HN 0.974 nan 8.230 nan 0.000 0.624 32 A N 2.762 125.593 122.820 0.019 0.000 1.930 32 A HA 0.038 4.355 4.320 -0.005 0.000 0.215 32 A C 2.091 179.663 177.584 -0.021 0.000 1.176 32 A CA 1.416 53.456 52.037 0.005 0.000 0.632 32 A CB -0.396 18.608 19.000 0.007 0.000 0.819 32 A HN 0.976 nan 8.150 nan 0.000 0.445 33 E N -0.783 119.388 120.200 -0.048 0.000 2.038 33 E HA -0.098 4.249 4.350 -0.005 0.000 0.190 33 E C 1.989 178.560 176.600 -0.048 0.000 0.967 33 E CA 1.262 57.614 56.400 -0.080 0.000 0.816 33 E CB -0.175 29.420 29.700 -0.174 0.000 0.784 33 E HN 0.771 nan 8.360 nan 0.000 0.456 34 C N -0.076 119.204 119.300 -0.034 0.000 2.697 34 C HA 0.316 4.773 4.460 -0.005 0.000 0.267 34 C C 0.833 175.822 174.990 -0.002 0.000 1.278 34 C CA -0.520 58.488 59.018 -0.016 0.000 1.708 34 C CB -0.704 27.032 27.740 -0.007 0.000 1.860 34 C HN 0.190 nan 8.230 nan 0.000 0.589 35 S N 1.246 116.947 115.700 0.002 0.000 3.614 35 S HA -0.179 4.288 4.470 -0.005 0.000 0.360 35 S C 0.270 174.880 174.600 0.016 0.000 1.023 35 S CA 0.946 59.152 58.200 0.010 0.000 1.114 35 S CB -1.868 61.336 63.200 0.006 0.000 0.907 35 S HN 1.019 nan 8.310 nan 0.000 0.470 36 S N 0.489 116.202 115.700 0.022 0.000 2.545 36 S HA 0.308 4.775 4.470 -0.005 0.000 0.275 36 S C 0.533 175.154 174.600 0.035 0.000 1.299 36 S CA -0.603 57.613 58.200 0.026 0.000 1.048 36 S CB 0.474 63.690 63.200 0.027 0.000 0.938 36 S HN 0.398 nan 8.310 nan 0.000 0.496 37 K N 4.225 124.643 120.400 0.031 0.000 3.006 37 K HA 0.155 4.472 4.320 -0.005 0.000 0.265 37 K C -0.285 176.343 176.600 0.047 0.000 1.279 37 K CA -0.223 56.085 56.287 0.035 0.000 1.229 37 K CB -0.355 32.158 32.500 0.022 0.000 1.555 37 K HN 0.459 nan 8.250 nan 0.000 0.300 38 L N 0.476 121.738 121.223 0.065 0.000 2.456 38 L HA -0.054 4.283 4.340 -0.005 0.000 0.266 38 L C 0.726 177.661 176.870 0.109 0.000 1.258 38 L CA 0.834 55.722 54.840 0.079 0.000 0.823 38 L CB 0.492 42.600 42.059 0.082 0.000 1.100 38 L HN 0.186 nan 8.230 nan 0.000 0.531 39 S N 1.193 116.960 115.700 0.112 0.000 2.357 39 S HA 0.485 4.952 4.470 -0.005 0.000 0.209 39 S C -1.181 173.492 174.600 0.121 0.000 0.981 39 S CA -0.661 57.621 58.200 0.137 0.000 1.106 39 S CB -0.158 63.087 63.200 0.075 0.000 1.266 39 S HN 0.429 nan 8.310 nan 0.000 0.410 40 L N 3.596 124.912 121.223 0.154 0.000 2.346 40 L HA 0.678 5.015 4.340 -0.005 0.000 0.274 40 L C 0.608 177.526 176.870 0.080 0.000 1.007 40 L CA -0.731 54.150 54.840 0.069 0.000 0.818 40 L CB 2.323 44.380 42.059 -0.003 0.000 1.284 40 L HN 0.718 nan 8.230 nan 0.000 0.424 41 S N 1.184 116.912 115.700 0.047 0.000 2.693 41 S HA 0.593 5.060 4.470 -0.005 0.000 0.276 41 S C -0.290 174.323 174.600 0.022 0.000 1.192 41 S CA -1.031 57.197 58.200 0.048 0.000 0.994 41 S CB 1.328 64.549 63.200 0.035 0.000 1.012 41 S HN 0.616 nan 8.310 nan 0.000 0.550 42 R N 0.041 120.557 120.500 0.026 0.000 2.679 42 R HA 0.396 4.733 4.340 -0.005 0.000 0.268 42 R C 0.227 176.529 176.300 0.003 0.000 1.044 42 R CA 0.496 56.603 56.100 0.011 0.000 1.105 42 R CB -1.461 28.850 30.300 0.019 0.000 0.989 42 R HN 0.777 nan 8.270 nan 0.000 0.447 43 T N -0.310 114.241 114.554 -0.005 0.000 4.252 43 T HA -0.143 4.204 4.350 -0.005 0.000 0.331 43 T C -0.119 174.575 174.700 -0.010 0.000 0.771 43 T CA 1.503 63.599 62.100 -0.007 0.000 1.939 43 T CB -1.285 67.582 68.868 -0.002 0.000 1.907 43 T HN 0.872 nan 8.240 nan 0.000 0.892 44 D N -0.556 119.833 120.400 -0.017 0.000 2.582 44 D HA 0.565 5.202 4.640 -0.005 0.000 0.246 44 D C 1.057 177.336 176.300 -0.035 0.000 1.334 44 D CA 0.927 54.915 54.000 -0.020 0.000 0.805 44 D CB 0.196 40.988 40.800 -0.014 0.000 1.087 44 D HN 0.839 nan 8.370 nan 0.000 0.499 45 A N -1.103 121.693 122.820 -0.039 0.000 5.949 45 A HA -0.245 4.072 4.320 -0.005 0.000 0.275 45 A C 0.721 178.261 177.584 -0.074 0.000 2.055 45 A CA 1.213 53.221 52.037 -0.048 0.000 0.713 45 A CB -1.316 17.662 19.000 -0.036 0.000 1.146 45 A HN 0.218 nan 8.150 nan 0.000 0.370 46 V N -1.358 118.514 119.914 -0.070 0.000 6.957 46 V HA 0.760 4.877 4.120 -0.005 0.000 0.264 46 V C 1.250 177.305 176.094 -0.065 0.000 1.687 46 V CA 0.446 62.692 62.300 -0.090 0.000 0.585 46 V CB -0.583 31.194 31.823 -0.077 0.000 1.615 46 V HN 1.668 nan 8.190 nan 0.000 0.353 47 R N -0.724 119.749 120.500 -0.045 0.000 1.198 47 R HA -0.179 4.158 4.340 -0.005 0.000 0.414 47 R C -0.611 175.683 176.300 -0.011 0.000 1.352 47 R CA 0.456 56.543 56.100 -0.023 0.000 1.314 47 R CB -1.025 29.259 30.300 -0.025 0.000 3.677 47 R HN 0.935 nan 8.270 nan 0.000 0.487 48 C N 4.649 123.958 119.300 0.014 0.000 2.520 48 C HA 0.417 4.874 4.460 -0.005 0.000 0.376 48 C C -0.038 174.966 174.990 0.023 0.000 1.268 48 C CA -0.584 58.449 59.018 0.025 0.000 2.414 48 C CB 0.487 28.256 27.740 0.047 0.000 2.521 48 C HN 0.611 nan 8.230 nan 0.000 0.618 49 K N 3.886 124.300 120.400 0.023 0.000 2.268 49 K HA 0.212 4.529 4.320 -0.005 0.000 0.276 49 K C -0.196 176.418 176.600 0.022 0.000 1.080 49 K CA 0.159 56.458 56.287 0.019 0.000 0.910 49 K CB 0.597 33.108 32.500 0.017 0.000 1.163 49 K HN 0.881 nan 8.250 nan 0.000 0.465 50 D N 1.214 121.627 120.400 0.022 0.000 3.062 50 D HA -0.137 4.500 4.640 -0.005 0.000 0.216 50 D C 0.353 176.673 176.300 0.034 0.000 1.097 50 D CA 1.018 55.032 54.000 0.023 0.000 0.858 50 D CB -1.130 39.681 40.800 0.019 0.000 1.092 50 D HN 0.803 nan 8.370 nan 0.000 0.438 51 C N -4.187 115.142 119.300 0.048 0.000 4.419 51 C HA 0.670 5.127 4.460 -0.005 0.000 0.519 51 C C 1.759 176.814 174.990 0.108 0.000 1.072 51 C CA 0.954 60.024 59.018 0.087 0.000 2.499 51 C CB 0.753 28.552 27.740 0.098 0.000 3.377 51 C HN 0.952 nan 8.230 nan 0.000 0.409 52 G N 0.887 109.729 108.800 0.070 0.000 3.185 52 G HA2 -0.033 3.924 3.960 -0.005 0.000 0.242 52 G HA3 -0.033 3.924 3.960 -0.005 0.000 0.242 52 G C -0.345 174.581 174.900 0.044 0.000 1.754 52 G CA 0.193 45.299 45.100 0.011 0.000 1.225 52 G HN 1.261 nan 8.290 nan 0.000 0.539 53 H N 1.681 120.747 119.070 -0.006 0.000 1.787 53 H HA -0.121 4.432 4.556 -0.005 0.000 0.291 53 H C 1.198 176.519 175.328 -0.011 0.000 0.727 53 H CA 1.361 57.405 56.048 -0.007 0.000 0.990 53 H CB -0.106 29.654 29.762 -0.003 0.000 1.419 53 H HN 0.586 nan 8.280 nan 0.000 0.230 54 R N 3.633 124.159 120.500 0.043 0.000 2.849 54 R HA 0.071 4.408 4.340 -0.005 0.000 0.238 54 R C 1.741 178.055 176.300 0.024 0.000 1.403 54 R CA 0.027 56.135 56.100 0.014 0.000 1.303 54 R CB -0.123 30.169 30.300 -0.015 0.000 1.191 54 R HN 0.520 nan 8.270 nan 0.000 0.533 55 I N -1.640 118.964 120.570 0.056 0.000 4.809 55 I HA 0.101 4.268 4.170 -0.005 0.000 0.209 55 I C 0.491 176.622 176.117 0.023 0.000 0.969 55 I CA -0.416 60.909 61.300 0.041 0.000 1.498 55 I CB -0.313 37.717 38.000 0.051 0.000 1.359 55 I HN -0.006 nan 8.210 nan 0.000 0.433 56 L N 0.310 121.553 121.223 0.034 0.000 1.714 56 L HA -0.122 4.215 4.340 -0.005 0.000 0.484 56 L C -0.366 176.552 176.870 0.079 0.000 1.002 56 L CA -0.251 54.617 54.840 0.046 0.000 1.207 56 L CB -0.530 41.532 42.059 0.004 0.000 1.513 56 L HN 0.420 nan 8.230 nan 0.000 0.810 57 L N 2.683 123.970 121.223 0.108 0.000 2.926 57 L HA 0.516 4.853 4.340 -0.005 0.000 0.183 57 L C 1.044 178.027 176.870 0.188 0.000 1.766 57 L CA -0.564 54.345 54.840 0.115 0.000 2.062 57 L CB 0.369 42.470 42.059 0.069 0.000 2.755 57 L HN 0.632 nan 8.230 nan 0.000 0.584 58 K N -1.071 119.389 120.400 0.100 0.000 2.625 58 K HA 0.294 4.611 4.320 -0.005 0.000 0.190 58 K C 0.163 176.729 176.600 -0.058 0.000 1.174 58 K CA 0.653 56.951 56.287 0.019 0.000 1.103 58 K CB 0.948 33.457 32.500 0.015 0.000 0.900 58 K HN 0.720 nan 8.250 nan 0.000 0.540 59 A N 0.851 123.662 122.820 -0.016 0.000 4.453 59 A HA -0.322 3.995 4.320 -0.005 0.000 0.327 59 A C 0.378 177.948 177.584 -0.022 0.000 1.888 59 A CA 1.907 53.929 52.037 -0.024 0.000 0.787 59 A CB -0.794 18.177 19.000 -0.049 0.000 1.389 59 A HN 0.471 nan 8.150 nan 0.000 0.476 60 R N -2.640 117.836 120.500 -0.040 0.000 2.832 60 R HA 0.534 4.871 4.340 -0.005 0.000 0.283 60 R C -0.209 176.065 176.300 -0.042 0.000 0.998 60 R CA 0.454 56.537 56.100 -0.028 0.000 0.843 60 R CB 0.030 30.320 30.300 -0.017 0.000 1.332 60 R HN 1.199 nan 8.270 nan 0.000 0.490 61 T N -0.176 114.358 114.554 -0.035 0.000 2.888 61 T HA 0.452 4.799 4.350 -0.005 0.000 0.283 61 T C 0.319 174.997 174.700 -0.036 0.000 1.013 61 T CA -0.671 61.406 62.100 -0.040 0.000 0.938 61 T CB 0.837 69.683 68.868 -0.038 0.000 1.298 61 T HN 0.409 nan 8.240 nan 0.000 0.580 62 K N 0.037 120.415 120.400 -0.037 0.000 2.225 62 K HA 0.180 4.497 4.320 -0.005 0.000 0.204 62 K C 0.922 177.500 176.600 -0.037 0.000 1.047 62 K CA 0.270 56.537 56.287 -0.033 0.000 0.970 62 K CB -0.094 32.388 32.500 -0.031 0.000 0.939 62 K HN 0.565 nan 8.250 nan 0.000 0.472 63 R N 2.952 123.428 120.500 -0.040 0.000 2.637 63 R HA 0.034 4.371 4.340 -0.005 0.000 0.331 63 R C -0.616 175.646 176.300 -0.062 0.000 1.166 63 R CA 0.124 56.196 56.100 -0.046 0.000 0.993 63 R CB -1.141 29.133 30.300 -0.043 0.000 1.012 63 R HN 0.039 nan 8.270 nan 0.000 0.461 64 L N 3.459 124.643 121.223 -0.064 0.000 2.453 64 L HA 0.091 4.428 4.340 -0.005 0.000 0.272 64 L C 0.604 177.393 176.870 -0.134 0.000 1.182 64 L CA -0.605 54.185 54.840 -0.084 0.000 0.858 64 L CB 0.830 42.851 42.059 -0.063 0.000 1.120 64 L HN 0.403 nan 8.230 nan 0.000 0.474 65 V N 1.101 120.891 119.914 -0.206 0.000 2.567 65 V HA 0.357 4.474 4.120 -0.005 0.000 0.289 65 V C -0.126 175.653 176.094 -0.525 0.000 1.049 65 V CA -0.847 61.245 62.300 -0.346 0.000 0.969 65 V CB 1.250 32.822 31.823 -0.418 0.000 0.995 65 V HN 0.797 nan 8.190 nan 0.000 0.471 66 Q N 2.256 121.781 119.800 -0.458 0.000 2.256 66 Q HA 0.571 4.908 4.340 -0.005 0.000 0.257 66 Q C -1.722 174.031 176.000 -0.411 0.000 0.936 66 Q CA -0.531 55.065 55.803 -0.345 0.000 0.903 66 Q CB 1.680 30.327 28.738 -0.152 0.000 1.263 66 Q HN 0.809 nan 8.270 nan 0.000 0.440 67 F N 2.928 122.877 119.950 -0.003 0.000 2.445 67 F HA 0.184 4.710 4.527 -0.001 0.000 0.348 67 F C -0.254 175.545 175.800 -0.002 0.000 1.125 67 F CA -1.300 56.698 58.000 -0.002 0.000 0.983 67 F CB 1.355 40.353 39.000 -0.002 0.000 1.198 67 F HN 0.516 nan 8.300 nan 0.000 0.436 68 E N 1.807 122.121 120.200 0.190 0.000 2.606 68 E HA 0.108 4.455 4.350 -0.005 0.000 0.248 68 E C 0.235 176.893 176.600 0.098 0.000 1.005 68 E CA -0.009 56.457 56.400 0.111 0.000 0.946 68 E CB 0.426 30.173 29.700 0.079 0.000 0.928 68 E HN 0.556 nan 8.360 nan 0.000 0.494 69 A N 4.849 127.710 122.820 0.069 0.000 2.728 69 A HA 0.148 4.465 4.320 -0.005 0.000 0.258 69 A C 0.139 177.734 177.584 0.018 0.000 1.454 69 A CA -0.231 51.832 52.037 0.043 0.000 1.146 69 A CB -0.367 18.657 19.000 0.040 0.000 0.985 69 A HN 0.481 nan 8.150 nan 0.000 0.603 70 R N 0.000 120.510 120.500 0.017 0.000 2.786 70 R HA 0.000 4.337 4.340 -0.005 0.000 0.208 70 R CA 0.000 56.105 56.100 0.008 0.000 0.921 70 R CB 0.000 30.308 30.300 0.013 0.000 0.687 70 R HN 0.000 nan 8.270 nan 0.000 0.535