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_X 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 0.000 177.576 177.584 -0.013 0.000 1.274 25 A CA 0.000 52.032 52.037 -0.008 0.000 0.836 25 A CB 0.000 18.995 19.000 -0.008 0.000 0.831 26 T N -0.201 114.345 114.554 -0.013 0.000 0.544 26 T HA 0.010 4.360 4.350 -0.000 0.000 0.774 26 T C 0.289 174.974 174.700 -0.024 0.000 0.992 26 T CA 1.275 63.363 62.100 -0.020 0.000 4.076 26 T CB -1.119 67.733 68.868 -0.027 0.000 2.303 26 T HN 2.324 nan 8.240 nan 0.000 0.398 27 L N -3.114 118.086 121.223 -0.039 0.000 2.179 27 L HA 0.648 4.988 4.340 -0.000 0.000 0.304 27 L C 0.315 177.124 176.870 -0.100 0.000 0.575 27 L CA -0.379 54.430 54.840 -0.050 0.000 1.191 27 L CB 0.440 42.485 42.059 -0.022 0.000 1.685 27 L HN 0.843 nan 8.230 nan 0.000 0.335 28 K N -1.989 118.345 120.400 -0.109 0.000 2.789 28 K HA 0.212 4.532 4.320 -0.000 0.000 0.247 28 K C -0.621 175.928 176.600 -0.084 0.000 2.771 28 K CA 0.172 56.324 56.287 -0.225 0.000 1.498 28 K CB -0.006 32.183 32.500 -0.519 0.000 3.011 28 K HN 0.524 nan 8.250 nan 0.000 0.381 29 Y N 0.784 121.088 120.300 0.006 0.000 2.679 29 Y HA 0.674 5.224 4.550 -0.000 0.000 0.331 29 Y C 0.491 176.395 175.900 0.006 0.000 1.183 29 Y CA -1.349 56.755 58.100 0.006 0.000 1.290 29 Y CB 1.456 39.921 38.460 0.007 0.000 1.489 29 Y HN -0.001 nan 8.280 nan 0.000 0.583 30 I N -0.212 120.475 120.570 0.195 0.000 3.066 30 I HA 0.185 4.355 4.170 -0.000 0.000 0.307 30 I C -1.647 174.507 176.117 0.061 0.000 1.366 30 I CA -0.744 60.614 61.300 0.097 0.000 0.972 30 I CB 2.339 40.378 38.000 0.064 0.000 1.307 30 I HN 0.506 nan 8.210 nan 0.000 0.470 31 C N 2.449 121.774 119.300 0.041 0.000 2.295 31 C HA 0.696 5.156 4.460 -0.000 0.000 0.331 31 C C 1.657 176.645 174.990 -0.004 0.000 1.280 31 C CA 0.113 59.146 59.018 0.025 0.000 1.746 31 C CB 0.385 28.149 27.740 0.039 0.000 2.328 31 C HN 0.963 nan 8.230 nan 0.000 0.521 32 A N 4.387 127.188 122.820 -0.031 0.000 1.884 32 A HA -0.180 4.140 4.320 -0.000 0.000 0.219 32 A C 1.807 179.342 177.584 -0.081 0.000 1.197 32 A CA 2.469 54.468 52.037 -0.063 0.000 0.637 32 A CB -0.414 18.529 19.000 -0.096 0.000 0.827 32 A HN 0.928 nan 8.150 nan 0.000 0.450 33 E N -0.576 119.553 120.200 -0.119 0.000 2.021 33 E HA -0.030 4.320 4.350 -0.000 0.000 0.191 33 E C 1.707 178.287 176.600 -0.032 0.000 0.971 33 E CA 1.061 57.397 56.400 -0.106 0.000 0.825 33 E CB -0.812 28.784 29.700 -0.175 0.000 0.788 33 E HN 0.739 nan 8.360 nan 0.000 0.460 34 C N 2.581 121.882 119.300 0.001 0.000 3.297 34 C HA 0.314 4.774 4.460 -0.000 0.000 0.533 34 C C 0.421 175.421 174.990 0.017 0.000 1.228 34 C CA -1.176 57.854 59.018 0.020 0.000 1.402 34 C CB -2.452 25.314 27.740 0.042 0.000 1.728 34 C HN 0.224 nan 8.230 nan 0.000 0.637 35 S N 1.385 117.089 115.700 0.006 0.000 3.723 35 S HA 0.094 4.564 4.470 -0.000 0.000 0.440 35 S C 0.300 174.910 174.600 0.018 0.000 0.901 35 S CA 0.873 59.079 58.200 0.010 0.000 1.831 35 S CB -1.106 62.097 63.200 0.004 0.000 1.036 35 S HN 1.541 nan 8.310 nan 0.000 0.614 36 S N 1.833 117.548 115.700 0.026 0.000 2.775 36 S HA 0.400 4.870 4.470 -0.000 0.000 0.277 36 S C -0.573 174.048 174.600 0.035 0.000 1.156 36 S CA -1.301 56.916 58.200 0.027 0.000 1.081 36 S CB 0.678 63.895 63.200 0.028 0.000 1.054 36 S HN 0.634 nan 8.310 nan 0.000 0.482 37 K N 2.434 122.852 120.400 0.030 0.000 2.476 37 K HA -0.005 4.315 4.320 -0.000 0.000 0.273 37 K C 0.084 176.704 176.600 0.033 0.000 1.056 37 K CA 0.039 56.345 56.287 0.031 0.000 1.150 37 K CB 0.104 32.613 32.500 0.015 0.000 0.838 37 K HN 0.553 nan 8.250 nan 0.000 0.486 38 L N 1.753 123.008 121.223 0.052 0.000 3.192 38 L HA 0.413 4.753 4.340 -0.000 0.000 0.200 38 L C -0.068 176.817 176.870 0.025 0.000 1.356 38 L CA 0.769 55.641 54.840 0.054 0.000 2.253 38 L CB 0.205 42.318 42.059 0.091 0.000 2.210 38 L HN 0.857 nan 8.230 nan 0.000 0.943 39 S N -1.609 114.132 115.700 0.068 0.000 3.900 39 S HA 0.125 4.595 4.470 -0.000 0.000 0.700 39 S C -0.928 173.674 174.600 0.003 0.000 1.109 39 S CA 0.210 58.374 58.200 -0.060 0.000 1.200 39 S CB -1.079 61.972 63.200 -0.247 0.000 0.475 39 S HN 0.911 nan 8.310 nan 0.000 0.721 40 L N 0.524 121.731 121.223 -0.027 0.000 3.186 40 L HA 0.447 4.787 4.340 -0.000 0.000 0.297 40 L C -0.240 176.648 176.870 0.029 0.000 0.904 40 L CA -0.566 54.284 54.840 0.017 0.000 1.061 40 L CB 1.015 43.111 42.059 0.061 0.000 1.643 40 L HN 0.772 nan 8.230 nan 0.000 0.370 41 S N -1.095 114.627 115.700 0.037 0.000 2.786 41 S HA 0.594 5.064 4.470 -0.000 0.000 0.302 41 S C -0.654 173.982 174.600 0.059 0.000 1.080 41 S CA -0.830 57.396 58.200 0.044 0.000 0.925 41 S CB 1.223 64.434 63.200 0.018 0.000 1.325 41 S HN 0.420 nan 8.310 nan 0.000 0.576 42 R N 1.148 121.675 120.500 0.045 0.000 2.758 42 R HA 0.107 4.447 4.340 -0.000 0.000 0.263 42 R C 0.037 176.356 176.300 0.032 0.000 1.010 42 R CA 0.760 56.884 56.100 0.040 0.000 1.114 42 R CB -0.385 29.932 30.300 0.029 0.000 0.985 42 R HN 0.745 nan 8.270 nan 0.000 0.439 43 T N 1.018 115.589 114.554 0.029 0.000 3.760 43 T HA -0.132 4.218 4.350 -0.000 0.000 0.366 43 T C -0.251 174.464 174.700 0.024 0.000 0.761 43 T CA 1.241 63.355 62.100 0.022 0.000 1.887 43 T CB -0.969 67.909 68.868 0.016 0.000 1.811 43 T HN 0.657 nan 8.240 nan 0.000 0.749 44 D N 0.125 120.545 120.400 0.033 0.000 2.559 44 D HA 0.523 5.163 4.640 -0.000 0.000 0.234 44 D C 1.202 177.523 176.300 0.035 0.000 1.226 44 D CA 0.774 54.795 54.000 0.035 0.000 0.830 44 D CB 0.278 41.105 40.800 0.046 0.000 1.028 44 D HN 0.885 nan 8.370 nan 0.000 0.492 45 A N -0.614 122.223 122.820 0.027 0.000 6.225 45 A HA -0.242 4.078 4.320 -0.000 0.000 0.246 45 A C 0.220 177.818 177.584 0.025 0.000 2.218 45 A CA 0.498 52.547 52.037 0.021 0.000 0.703 45 A CB -0.736 18.275 19.000 0.019 0.000 0.991 45 A HN 0.334 nan 8.150 nan 0.000 0.360 46 V N -0.024 119.901 119.914 0.018 0.000 3.342 46 V HA 0.385 4.505 4.120 -0.000 0.000 0.494 46 V C 0.264 176.367 176.094 0.014 0.000 1.598 46 V CA 0.689 62.996 62.300 0.011 0.000 1.948 46 V CB 0.071 31.888 31.823 -0.010 0.000 1.274 46 V HN 0.998 nan 8.190 nan 0.000 0.650 47 R N -0.364 120.151 120.500 0.025 0.000 3.024 47 R HA 0.830 5.170 4.340 -0.000 0.000 0.224 47 R C -0.784 175.541 176.300 0.041 0.000 1.490 47 R CA -0.081 56.036 56.100 0.028 0.000 1.057 47 R CB 1.803 32.114 30.300 0.019 0.000 1.723 47 R HN 0.384 nan 8.270 nan 0.000 0.520 48 C N 0.074 119.399 119.300 0.041 0.000 2.913 48 C HA 0.535 4.995 4.460 -0.000 0.000 0.322 48 C C -1.033 173.978 174.990 0.036 0.000 1.292 48 C CA -0.884 58.162 59.018 0.047 0.000 1.649 48 C CB 1.654 29.429 27.740 0.058 0.000 2.139 48 C HN 0.635 nan 8.230 nan 0.000 0.475 49 K N 3.057 123.478 120.400 0.036 0.000 2.155 49 K HA 0.308 4.628 4.320 -0.000 0.000 0.240 49 K C -0.006 176.609 176.600 0.026 0.000 1.193 49 K CA 0.720 57.023 56.287 0.027 0.000 1.104 49 K CB -0.105 32.410 32.500 0.025 0.000 1.558 49 K HN 0.851 nan 8.250 nan 0.000 0.313 50 D N -0.764 119.650 120.400 0.023 0.000 3.079 50 D HA -0.187 4.453 4.640 -0.000 0.000 0.243 50 D C -0.850 175.463 176.300 0.022 0.000 0.579 50 D CA 0.382 54.395 54.000 0.021 0.000 1.748 50 D CB -0.862 39.953 40.800 0.025 0.000 1.292 50 D HN 0.407 nan 8.370 nan 0.000 0.675 51 C N 2.588 121.914 119.300 0.043 0.000 2.601 51 C HA 0.534 4.994 4.460 -0.000 0.000 0.405 51 C C 2.264 177.276 174.990 0.037 0.000 1.441 51 C CA 0.611 59.666 59.018 0.062 0.000 1.555 51 C CB -0.384 27.447 27.740 0.152 0.000 2.450 51 C HN 0.517 nan 8.230 nan 0.000 0.614 52 G N 2.533 111.313 108.800 -0.033 0.000 2.446 52 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.217 52 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.217 52 G C 0.719 175.622 174.900 0.006 0.000 1.168 52 G CA 0.225 45.301 45.100 -0.040 0.000 0.771 52 G HN 0.915 nan 8.290 nan 0.000 0.551 53 H N 1.318 120.388 119.070 -0.000 0.000 1.798 53 H HA -0.108 4.448 4.556 0.000 0.000 0.300 53 H C 0.914 176.238 175.328 -0.006 0.000 0.686 53 H CA 0.775 56.821 56.048 -0.003 0.000 1.204 53 H CB -0.250 29.511 29.762 -0.002 0.000 1.383 53 H HN 0.475 nan 8.280 nan 0.000 0.311 54 R N 3.861 124.420 120.500 0.098 0.000 2.858 54 R HA 0.009 4.349 4.340 -0.000 0.000 0.228 54 R C 1.893 178.211 176.300 0.029 0.000 1.471 54 R CA 0.083 56.211 56.100 0.046 0.000 1.342 54 R CB -0.081 30.233 30.300 0.022 0.000 1.152 54 R HN 0.445 nan 8.270 nan 0.000 0.521 55 I N -1.208 119.383 120.570 0.036 0.000 2.641 55 I HA 0.082 4.252 4.170 -0.000 0.000 0.232 55 I C 0.583 176.675 176.117 -0.042 0.000 1.060 55 I CA 0.387 61.683 61.300 -0.006 0.000 1.417 55 I CB -0.835 37.155 38.000 -0.016 0.000 1.227 55 I HN 0.147 nan 8.210 nan 0.000 0.434 56 L N 1.153 122.354 121.223 -0.035 0.000 2.492 56 L HA -0.162 4.178 4.340 -0.000 0.000 0.539 56 L C -0.334 176.477 176.870 -0.098 0.000 1.002 56 L CA -0.074 54.730 54.840 -0.061 0.000 1.255 56 L CB -1.148 40.842 42.059 -0.115 0.000 1.655 56 L HN 0.396 nan 8.230 nan 0.000 0.843 57 L N 2.814 124.013 121.223 -0.040 0.000 2.751 57 L HA 0.531 4.871 4.340 -0.000 0.000 0.241 57 L C 0.971 177.859 176.870 0.031 0.000 1.146 57 L CA -0.525 54.302 54.840 -0.022 0.000 0.879 57 L CB 0.693 42.757 42.059 0.007 0.000 1.687 57 L HN 0.594 nan 8.230 nan 0.000 0.527 58 K N 0.259 120.709 120.400 0.083 0.000 3.165 58 K HA 0.345 4.665 4.320 -0.000 0.000 0.206 58 K C -0.580 176.105 176.600 0.142 0.000 1.123 58 K CA -0.272 56.135 56.287 0.199 0.000 0.978 58 K CB 0.703 33.306 32.500 0.172 0.000 0.749 58 K HN 0.648 nan 8.250 nan 0.000 0.454 59 A N 1.929 124.811 122.820 0.104 0.000 2.340 59 A HA -0.243 4.077 4.320 -0.000 0.000 0.289 59 A C 0.378 177.995 177.584 0.054 0.000 1.330 59 A CA 0.877 52.953 52.037 0.065 0.000 1.433 59 A CB -0.299 18.733 19.000 0.055 0.000 0.859 59 A HN 0.803 nan 8.150 nan 0.000 0.363 60 R N 0.574 121.099 120.500 0.042 0.000 2.749 60 R HA -0.021 4.319 4.340 -0.000 0.000 0.283 60 R C 0.313 176.634 176.300 0.036 0.000 0.966 60 R CA 1.581 57.704 56.100 0.039 0.000 1.118 60 R CB -0.058 30.263 30.300 0.035 0.000 1.000 60 R HN 0.857 nan 8.270 nan 0.000 0.450 61 T N 1.574 116.150 114.554 0.036 0.000 2.934 61 T HA 0.202 4.552 4.350 -0.000 0.000 0.283 61 T C 0.872 175.586 174.700 0.024 0.000 1.005 61 T CA -0.810 61.307 62.100 0.028 0.000 1.041 61 T CB 1.606 70.490 68.868 0.028 0.000 1.042 61 T HN 0.466 nan 8.240 nan 0.000 0.505 62 K N 0.538 120.948 120.400 0.016 0.000 2.137 62 K HA 0.036 4.356 4.320 -0.000 0.000 0.202 62 K C 0.537 177.147 176.600 0.015 0.000 1.052 62 K CA 0.546 56.841 56.287 0.013 0.000 0.961 62 K CB 0.102 32.606 32.500 0.006 0.000 0.741 62 K HN 0.463 nan 8.250 nan 0.000 0.452 63 R N 2.524 123.032 120.500 0.013 0.000 2.543 63 R HA 0.027 4.367 4.340 -0.000 0.000 0.348 63 R C -0.548 175.764 176.300 0.019 0.000 0.981 63 R CA -0.208 55.899 56.100 0.011 0.000 1.019 63 R CB -0.659 29.644 30.300 0.005 0.000 0.944 63 R HN -0.085 nan 8.270 nan 0.000 0.425 64 L N 2.685 123.923 121.223 0.024 0.000 2.529 64 L HA -0.055 4.285 4.340 -0.000 0.000 0.287 64 L C 0.698 177.591 176.870 0.039 0.000 1.241 64 L CA 0.299 55.163 54.840 0.041 0.000 0.857 64 L CB 0.038 42.120 42.059 0.039 0.000 1.113 64 L HN 0.426 nan 8.230 nan 0.000 0.504 65 V N -0.186 119.775 119.914 0.079 0.000 2.769 65 V HA 0.643 4.763 4.120 -0.000 0.000 0.312 65 V C -0.400 175.735 176.094 0.068 0.000 1.058 65 V CA -0.844 61.478 62.300 0.037 0.000 0.952 65 V CB 1.554 33.431 31.823 0.090 0.000 1.019 65 V HN 0.825 nan 8.190 nan 0.000 0.445 66 Q N 1.387 121.105 119.800 -0.137 0.000 2.351 66 Q HA 0.686 5.026 4.340 -0.000 0.000 0.273 66 Q C -2.161 173.639 176.000 -0.333 0.000 1.077 66 Q CA -0.638 55.136 55.803 -0.048 0.000 0.843 66 Q CB 2.332 31.041 28.738 -0.047 0.000 1.367 66 Q HN 0.766 nan 8.270 nan 0.000 0.449 67 F N 0.570 120.521 119.950 0.001 0.000 2.588 67 F HA 0.285 4.812 4.527 0.000 0.000 0.310 67 F C -0.707 175.094 175.800 0.001 0.000 1.082 67 F CA -0.972 57.029 58.000 0.001 0.000 0.929 67 F CB 1.738 40.739 39.000 0.001 0.000 1.254 67 F HN 0.466 nan 8.300 nan 0.000 0.455 68 E N 0.717 121.012 120.200 0.160 0.000 2.344 68 E HA 0.450 4.800 4.350 -0.000 0.000 0.270 68 E C -0.086 176.584 176.600 0.117 0.000 1.021 68 E CA -0.229 56.228 56.400 0.094 0.000 0.887 68 E CB 0.772 30.509 29.700 0.062 0.000 0.997 68 E HN 0.613 nan 8.360 nan 0.000 0.429 69 A N 3.951 126.819 122.820 0.079 0.000 2.734 69 A HA 0.202 4.522 4.320 -0.000 0.000 0.279 69 A C 0.040 177.649 177.584 0.041 0.000 1.386 69 A CA -0.227 51.846 52.037 0.061 0.000 0.987 69 A CB -0.317 18.710 19.000 0.045 0.000 1.041 69 A HN 0.383 nan 8.150 nan 0.000 0.569 70 R N 0.000 120.527 120.500 0.045 0.000 2.786 70 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 70 R CA 0.000 56.118 56.100 0.031 0.000 0.921 70 R CB 0.000 30.316 30.300 0.027 0.000 0.687 70 R HN 0.000 nan 8.270 nan 0.000 0.535