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 3hou_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 0.000 177.575 177.584 -0.015 0.000 1.274 25 A CA 0.000 52.031 52.037 -0.010 0.000 0.836 25 A CB 0.000 18.994 19.000 -0.009 0.000 0.831 26 T N -0.177 114.368 114.554 -0.016 0.000 0.544 26 T HA 0.018 4.368 4.350 0.000 0.000 0.774 26 T C 0.259 174.942 174.700 -0.028 0.000 0.992 26 T CA 1.202 63.288 62.100 -0.023 0.000 4.076 26 T CB -1.103 67.747 68.868 -0.031 0.000 2.303 26 T HN 2.318 nan 8.240 nan 0.000 0.398 27 L N -3.137 118.059 121.223 -0.045 0.000 2.264 27 L HA 0.649 4.989 4.340 0.000 0.000 0.310 27 L C 0.306 177.108 176.870 -0.113 0.000 0.603 27 L CA -0.485 54.321 54.840 -0.058 0.000 1.182 27 L CB 0.459 42.501 42.059 -0.029 0.000 1.696 27 L HN 0.821 nan 8.230 nan 0.000 0.334 28 K N -2.002 118.320 120.400 -0.130 0.000 2.789 28 K HA 0.216 4.536 4.320 0.000 0.000 0.247 28 K C -0.601 175.904 176.600 -0.157 0.000 2.771 28 K CA 0.169 56.294 56.287 -0.271 0.000 1.498 28 K CB 0.014 32.175 32.500 -0.565 0.000 3.011 28 K HN 0.512 nan 8.250 nan 0.000 0.381 29 Y N 0.708 121.011 120.300 0.005 0.000 2.679 29 Y HA 0.677 5.227 4.550 -0.000 0.000 0.331 29 Y C 0.444 176.346 175.900 0.004 0.000 1.183 29 Y CA -1.320 56.783 58.100 0.005 0.000 1.290 29 Y CB 1.469 39.932 38.460 0.006 0.000 1.489 29 Y HN -0.011 nan 8.280 nan 0.000 0.583 30 I N -0.126 120.562 120.570 0.196 0.000 3.066 30 I HA 0.169 4.340 4.170 0.000 0.000 0.307 30 I C -1.630 174.521 176.117 0.058 0.000 1.366 30 I CA -0.769 60.587 61.300 0.095 0.000 0.972 30 I CB 2.382 40.420 38.000 0.063 0.000 1.307 30 I HN 0.544 nan 8.210 nan 0.000 0.470 31 C N 2.660 121.981 119.300 0.035 0.000 2.295 31 C HA 0.707 5.167 4.460 0.000 0.000 0.331 31 C C 1.647 176.625 174.990 -0.020 0.000 1.280 31 C CA 0.122 59.148 59.018 0.014 0.000 1.746 31 C CB 0.358 28.113 27.740 0.024 0.000 2.328 31 C HN 0.963 nan 8.230 nan 0.000 0.521 32 A N 4.375 127.165 122.820 -0.050 0.000 1.884 32 A HA -0.162 4.158 4.320 0.000 0.000 0.219 32 A C 1.829 179.348 177.584 -0.109 0.000 1.197 32 A CA 2.450 54.437 52.037 -0.083 0.000 0.637 32 A CB -0.435 18.497 19.000 -0.114 0.000 0.827 32 A HN 0.934 nan 8.150 nan 0.000 0.450 33 E N -0.591 119.506 120.200 -0.172 0.000 2.021 33 E HA -0.034 4.316 4.350 0.000 0.000 0.191 33 E C 1.724 178.286 176.600 -0.063 0.000 0.971 33 E CA 1.069 57.375 56.400 -0.156 0.000 0.825 33 E CB -0.804 28.736 29.700 -0.266 0.000 0.788 33 E HN 0.731 nan 8.360 nan 0.000 0.460 34 C N 2.602 121.884 119.300 -0.030 0.000 3.297 34 C HA 0.308 4.768 4.460 0.000 0.000 0.533 34 C C 0.305 175.297 174.990 0.003 0.000 1.228 34 C CA -1.208 57.811 59.018 0.002 0.000 1.402 34 C CB -2.411 25.345 27.740 0.027 0.000 1.728 34 C HN 0.205 nan 8.230 nan 0.000 0.637 35 S N 1.709 117.405 115.700 -0.007 0.000 3.723 35 S HA 0.102 4.572 4.470 0.000 0.000 0.440 35 S C 0.334 174.941 174.600 0.011 0.000 0.901 35 S CA 0.898 59.099 58.200 0.001 0.000 1.831 35 S CB -1.094 62.104 63.200 -0.003 0.000 1.036 35 S HN 1.491 nan 8.310 nan 0.000 0.614 36 S N 1.782 117.494 115.700 0.020 0.000 2.775 36 S HA 0.390 4.860 4.470 0.000 0.000 0.277 36 S C -0.563 174.055 174.600 0.031 0.000 1.156 36 S CA -1.302 56.912 58.200 0.023 0.000 1.081 36 S CB 0.678 63.893 63.200 0.024 0.000 1.054 36 S HN 0.606 nan 8.310 nan 0.000 0.482 37 K N 2.410 122.826 120.400 0.026 0.000 2.476 37 K HA -0.014 4.306 4.320 0.000 0.000 0.273 37 K C 0.095 176.713 176.600 0.030 0.000 1.056 37 K CA 0.063 56.366 56.287 0.027 0.000 1.150 37 K CB 0.097 32.603 32.500 0.011 0.000 0.838 37 K HN 0.568 nan 8.250 nan 0.000 0.486 38 L N 1.800 123.052 121.223 0.049 0.000 3.192 38 L HA 0.402 4.742 4.340 0.000 0.000 0.200 38 L C -0.051 176.837 176.870 0.029 0.000 1.356 38 L CA 0.813 55.685 54.840 0.053 0.000 2.253 38 L CB 0.184 42.296 42.059 0.089 0.000 2.210 38 L HN 0.860 nan 8.230 nan 0.000 0.943 39 S N -1.572 114.175 115.700 0.080 0.000 3.900 39 S HA 0.114 4.584 4.470 0.000 0.000 0.700 39 S C -0.907 173.713 174.600 0.033 0.000 1.109 39 S CA 0.226 58.414 58.200 -0.019 0.000 1.200 39 S CB -1.098 61.966 63.200 -0.226 0.000 0.475 39 S HN 0.957 nan 8.310 nan 0.000 0.721 40 L N 0.497 121.729 121.223 0.015 0.000 3.186 40 L HA 0.456 4.796 4.340 0.000 0.000 0.297 40 L C -0.257 176.647 176.870 0.055 0.000 0.904 40 L CA -0.506 54.358 54.840 0.039 0.000 1.061 40 L CB 0.994 43.096 42.059 0.072 0.000 1.643 40 L HN 0.798 nan 8.230 nan 0.000 0.370 41 S N -1.084 114.647 115.700 0.051 0.000 2.786 41 S HA 0.598 5.068 4.470 0.000 0.000 0.302 41 S C -0.759 173.879 174.600 0.063 0.000 1.080 41 S CA -0.843 57.389 58.200 0.054 0.000 0.925 41 S CB 1.202 64.418 63.200 0.026 0.000 1.325 41 S HN 0.438 nan 8.310 nan 0.000 0.576 42 R N 1.189 121.718 120.500 0.047 0.000 2.758 42 R HA 0.131 4.471 4.340 0.000 0.000 0.263 42 R C 0.003 176.322 176.300 0.032 0.000 1.010 42 R CA 0.724 56.848 56.100 0.039 0.000 1.114 42 R CB -0.459 29.858 30.300 0.029 0.000 0.985 42 R HN 0.739 nan 8.270 nan 0.000 0.439 43 T N 0.823 115.393 114.554 0.027 0.000 3.852 43 T HA -0.134 4.216 4.350 0.000 0.000 0.361 43 T C -0.218 174.496 174.700 0.023 0.000 0.759 43 T CA 1.245 63.357 62.100 0.021 0.000 1.899 43 T CB -1.006 67.872 68.868 0.016 0.000 1.822 43 T HN 0.680 nan 8.240 nan 0.000 0.778 44 D N 0.221 120.640 120.400 0.032 0.000 2.643 44 D HA 0.516 5.156 4.640 0.000 0.000 0.244 44 D C 1.192 177.512 176.300 0.033 0.000 1.257 44 D CA 0.775 54.795 54.000 0.034 0.000 0.831 44 D CB 0.315 41.143 40.800 0.045 0.000 1.043 44 D HN 0.890 nan 8.370 nan 0.000 0.488 45 A N -0.658 122.177 122.820 0.024 0.000 6.225 45 A HA -0.248 4.072 4.320 0.000 0.000 0.246 45 A C 0.232 177.828 177.584 0.020 0.000 2.218 45 A CA 0.492 52.540 52.037 0.018 0.000 0.703 45 A CB -0.722 18.289 19.000 0.018 0.000 0.991 45 A HN 0.316 nan 8.150 nan 0.000 0.360 46 V N 0.022 119.944 119.914 0.013 0.000 3.342 46 V HA 0.379 4.499 4.120 0.000 0.000 0.494 46 V C 0.287 176.387 176.094 0.010 0.000 1.598 46 V CA 0.689 62.992 62.300 0.005 0.000 1.948 46 V CB 0.082 31.895 31.823 -0.016 0.000 1.274 46 V HN 0.984 nan 8.190 nan 0.000 0.650 47 R N -0.425 120.089 120.500 0.023 0.000 3.024 47 R HA 0.824 5.164 4.340 0.000 0.000 0.224 47 R C -0.797 175.527 176.300 0.040 0.000 1.490 47 R CA -0.107 56.010 56.100 0.028 0.000 1.057 47 R CB 1.810 32.123 30.300 0.020 0.000 1.723 47 R HN 0.384 nan 8.270 nan 0.000 0.520 48 C N 0.113 119.439 119.300 0.043 0.000 2.913 48 C HA 0.520 4.980 4.460 0.000 0.000 0.322 48 C C -0.999 174.014 174.990 0.038 0.000 1.292 48 C CA -0.883 58.163 59.018 0.048 0.000 1.649 48 C CB 1.692 29.467 27.740 0.058 0.000 2.139 48 C HN 0.627 nan 8.230 nan 0.000 0.475 49 K N 2.854 123.276 120.400 0.037 0.000 2.155 49 K HA 0.290 4.610 4.320 0.000 0.000 0.240 49 K C -0.054 176.563 176.600 0.028 0.000 1.193 49 K CA 0.762 57.067 56.287 0.029 0.000 1.104 49 K CB -0.073 32.443 32.500 0.026 0.000 1.558 49 K HN 0.859 nan 8.250 nan 0.000 0.313 50 D N -0.709 119.708 120.400 0.027 0.000 3.079 50 D HA -0.191 4.449 4.640 0.000 0.000 0.243 50 D C -0.872 175.448 176.300 0.033 0.000 0.579 50 D CA 0.339 54.355 54.000 0.027 0.000 1.748 50 D CB -0.883 39.934 40.800 0.029 0.000 1.292 50 D HN 0.421 nan 8.370 nan 0.000 0.675 51 C N 2.539 121.872 119.300 0.054 0.000 2.601 51 C HA 0.533 4.993 4.460 0.000 0.000 0.405 51 C C 2.244 177.273 174.990 0.066 0.000 1.441 51 C CA 0.607 59.675 59.018 0.084 0.000 1.555 51 C CB -0.422 27.410 27.740 0.154 0.000 2.450 51 C HN 0.524 nan 8.230 nan 0.000 0.614 52 G N 2.467 111.274 108.800 0.011 0.000 2.446 52 G HA2 -0.166 3.794 3.960 0.000 0.000 0.217 52 G HA3 -0.166 3.794 3.960 0.000 0.000 0.217 52 G C 0.745 175.664 174.900 0.031 0.000 1.168 52 G CA 0.223 45.318 45.100 -0.008 0.000 0.771 52 G HN 0.917 nan 8.290 nan 0.000 0.551 53 H N 1.369 120.438 119.070 -0.000 0.000 1.798 53 H HA -0.110 4.446 4.556 0.000 0.000 0.300 53 H C 0.892 176.217 175.328 -0.006 0.000 0.686 53 H CA 0.770 56.816 56.048 -0.003 0.000 1.204 53 H CB -0.221 29.540 29.762 -0.001 0.000 1.383 53 H HN 0.472 nan 8.280 nan 0.000 0.311 54 R N 3.872 124.428 120.500 0.093 0.000 2.858 54 R HA 0.003 4.343 4.340 0.000 0.000 0.228 54 R C 1.875 178.194 176.300 0.032 0.000 1.471 54 R CA 0.064 56.191 56.100 0.046 0.000 1.342 54 R CB -0.066 30.245 30.300 0.018 0.000 1.152 54 R HN 0.421 nan 8.270 nan 0.000 0.521 55 I N -1.167 119.429 120.570 0.044 0.000 2.404 55 I HA 0.075 4.245 4.170 0.000 0.000 0.231 55 I C 0.662 176.757 176.117 -0.036 0.000 1.064 55 I CA 0.375 61.676 61.300 0.003 0.000 1.383 55 I CB -0.907 37.091 38.000 -0.004 0.000 1.171 55 I HN 0.147 nan 8.210 nan 0.000 0.422 56 L N 1.038 122.242 121.223 -0.032 0.000 2.492 56 L HA -0.166 4.174 4.340 0.000 0.000 0.539 56 L C -0.339 176.479 176.870 -0.087 0.000 1.002 56 L CA -0.073 54.734 54.840 -0.056 0.000 1.255 56 L CB -1.070 40.924 42.059 -0.108 0.000 1.655 56 L HN 0.385 nan 8.230 nan 0.000 0.843 57 L N 2.942 124.148 121.223 -0.029 0.000 2.751 57 L HA 0.529 4.869 4.340 0.000 0.000 0.241 57 L C 0.972 177.875 176.870 0.055 0.000 1.146 57 L CA -0.494 54.341 54.840 -0.009 0.000 0.879 57 L CB 0.650 42.718 42.059 0.015 0.000 1.687 57 L HN 0.574 nan 8.230 nan 0.000 0.527 58 K N 0.299 120.760 120.400 0.101 0.000 3.165 58 K HA 0.348 4.668 4.320 0.000 0.000 0.206 58 K C -0.595 176.093 176.600 0.147 0.000 1.123 58 K CA -0.277 56.143 56.287 0.222 0.000 0.978 58 K CB 0.705 33.323 32.500 0.197 0.000 0.749 58 K HN 0.649 nan 8.250 nan 0.000 0.454 59 A N 1.938 124.821 122.820 0.105 0.000 2.340 59 A HA -0.243 4.077 4.320 0.000 0.000 0.289 59 A C 0.400 178.014 177.584 0.051 0.000 1.330 59 A CA 0.884 52.959 52.037 0.063 0.000 1.433 59 A CB -0.291 18.738 19.000 0.050 0.000 0.859 59 A HN 0.805 nan 8.150 nan 0.000 0.363 60 R N 0.626 121.150 120.500 0.040 0.000 2.749 60 R HA -0.018 4.322 4.340 0.000 0.000 0.283 60 R C 0.253 176.572 176.300 0.032 0.000 0.966 60 R CA 1.553 57.676 56.100 0.038 0.000 1.118 60 R CB -0.060 30.261 30.300 0.035 0.000 1.000 60 R HN 0.846 nan 8.270 nan 0.000 0.450 61 T N 1.704 116.276 114.554 0.031 0.000 2.934 61 T HA 0.197 4.547 4.350 0.000 0.000 0.283 61 T C 0.872 175.583 174.700 0.018 0.000 1.005 61 T CA -0.745 61.368 62.100 0.022 0.000 1.041 61 T CB 1.538 70.418 68.868 0.020 0.000 1.042 61 T HN 0.473 nan 8.240 nan 0.000 0.505 62 K N 0.643 121.049 120.400 0.010 0.000 2.137 62 K HA 0.054 4.374 4.320 0.000 0.000 0.202 62 K C 0.500 177.105 176.600 0.008 0.000 1.052 62 K CA 0.545 56.837 56.287 0.008 0.000 0.961 62 K CB 0.109 32.609 32.500 0.001 0.000 0.741 62 K HN 0.420 nan 8.250 nan 0.000 0.452 63 R N 2.471 122.974 120.500 0.005 0.000 2.543 63 R HA 0.030 4.370 4.340 0.000 0.000 0.348 63 R C -0.482 175.821 176.300 0.005 0.000 0.981 63 R CA -0.187 55.914 56.100 0.001 0.000 1.019 63 R CB -0.596 29.701 30.300 -0.005 0.000 0.944 63 R HN -0.041 nan 8.270 nan 0.000 0.425 64 L N 2.650 123.878 121.223 0.009 0.000 2.516 64 L HA -0.052 4.288 4.340 0.000 0.000 0.288 64 L C 0.687 177.559 176.870 0.004 0.000 1.246 64 L CA 0.308 55.160 54.840 0.022 0.000 0.844 64 L CB 0.059 42.133 42.059 0.025 0.000 1.106 64 L HN 0.402 nan 8.230 nan 0.000 0.509 65 V N -0.119 119.809 119.914 0.023 0.000 2.769 65 V HA 0.648 4.768 4.120 0.000 0.000 0.312 65 V C -0.472 175.566 176.094 -0.094 0.000 1.058 65 V CA -0.824 61.433 62.300 -0.072 0.000 0.952 65 V CB 1.595 33.371 31.823 -0.078 0.000 1.019 65 V HN 0.831 nan 8.190 nan 0.000 0.445 66 Q N 1.364 120.983 119.800 -0.301 0.000 2.351 66 Q HA 0.699 5.039 4.340 0.000 0.000 0.273 66 Q C -2.134 173.548 176.000 -0.530 0.000 1.077 66 Q CA -0.661 55.022 55.803 -0.199 0.000 0.843 66 Q CB 2.383 31.060 28.738 -0.102 0.000 1.367 66 Q HN 0.770 nan 8.270 nan 0.000 0.449 67 F N 0.523 120.474 119.950 0.001 0.000 2.599 67 F HA 0.310 4.837 4.527 0.000 0.000 0.311 67 F C -0.692 175.109 175.800 0.001 0.000 1.076 67 F CA -0.986 57.014 58.000 0.001 0.000 0.937 67 F CB 1.780 40.780 39.000 0.001 0.000 1.282 67 F HN 0.467 nan 8.300 nan 0.000 0.460 68 E N 0.729 121.037 120.200 0.180 0.000 2.290 68 E HA 0.447 4.797 4.350 0.000 0.000 0.277 68 E C -0.101 176.570 176.600 0.118 0.000 1.035 68 E CA -0.239 56.224 56.400 0.103 0.000 0.873 68 E CB 0.879 30.623 29.700 0.073 0.000 1.029 68 E HN 0.612 nan 8.360 nan 0.000 0.419 69 A N 4.090 126.958 122.820 0.079 0.000 2.648 69 A HA 0.201 4.521 4.320 0.000 0.000 0.269 69 A C 0.065 177.671 177.584 0.037 0.000 1.392 69 A CA -0.187 51.885 52.037 0.057 0.000 1.019 69 A CB -0.315 18.711 19.000 0.043 0.000 1.009 69 A HN 0.373 nan 8.150 nan 0.000 0.565 70 R N 0.000 120.524 120.500 0.041 0.000 2.786 70 R HA 0.000 4.340 4.340 0.000 0.000 0.208 70 R CA 0.000 56.116 56.100 0.027 0.000 0.921 70 R CB 0.000 30.315 30.300 0.026 0.000 0.687 70 R HN 0.000 nan 8.270 nan 0.000 0.535