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 3iwc_1_C DATA FIRST_RESID 64 DATA SEQUENCE HLTIHTWPEY GYAAIDLFTC GEDVDPWKAF EHLKKALKAK RVHVVEHERG DATA SEQUENCE RYDEI 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 64 H HA 0.000 nan 4.556 nan 0.000 0.296 64 H C 0.000 175.340 175.328 0.019 0.000 0.993 64 H CA 0.000 56.025 56.048 -0.039 0.000 1.023 64 H CB 0.000 29.771 29.762 0.015 0.000 1.292 65 L N 2.487 123.771 121.223 0.102 0.000 2.372 65 L HA 0.466 4.806 4.340 0.000 0.000 0.273 65 L C -0.129 176.797 176.870 0.093 0.000 0.989 65 L CA -0.521 54.354 54.840 0.058 0.000 0.841 65 L CB 1.942 44.011 42.059 0.018 0.000 1.225 65 L HN 0.903 nan 8.230 nan 0.000 0.414 66 T N 0.857 115.484 114.554 0.121 0.000 2.924 66 T HA 0.812 5.162 4.350 0.000 0.000 0.291 66 T C -0.607 174.054 174.700 -0.065 0.000 1.045 66 T CA -0.773 61.350 62.100 0.039 0.000 1.015 66 T CB 2.826 71.776 68.868 0.138 0.000 1.103 66 T HN 0.471 nan 8.240 nan 0.000 0.496 67 I N 0.871 121.280 120.570 -0.269 0.000 2.692 67 I HA 0.471 4.641 4.170 0.000 0.000 0.293 67 I C -1.693 174.092 176.117 -0.554 0.000 1.200 67 I CA -0.778 60.366 61.300 -0.259 0.000 1.036 67 I CB 1.793 39.708 38.000 -0.141 0.000 1.258 67 I HN 0.802 nan 8.210 nan 0.000 0.421 68 H N 5.006 124.099 119.070 0.038 0.000 2.924 68 H HA 0.337 4.893 4.556 0.000 0.000 0.333 68 H C -0.832 174.501 175.328 0.009 0.000 0.979 68 H CA -0.512 55.527 56.048 -0.014 0.000 1.326 68 H CB 1.986 31.805 29.762 0.095 0.000 1.600 68 H HN 0.625 nan 8.280 nan 0.000 0.520 69 T N -0.143 114.380 114.554 -0.051 0.000 2.902 69 T HA 0.339 4.689 4.350 0.000 0.000 0.283 69 T C -0.127 174.553 174.700 -0.033 0.000 1.009 69 T CA -0.765 61.360 62.100 0.041 0.000 1.051 69 T CB 1.516 70.379 68.868 -0.009 0.000 0.999 69 T HN 0.529 nan 8.240 nan 0.000 0.474 70 W N 2.851 124.239 121.300 0.146 0.000 2.148 70 W HA 0.286 4.946 4.660 -0.000 0.000 0.288 70 W C -2.476 174.109 176.519 0.109 0.000 0.920 70 W CA -2.186 55.281 57.345 0.202 0.000 1.904 70 W CB 1.364 31.110 29.460 0.476 0.000 2.083 70 W HN 0.657 nan 8.180 nan 0.000 0.398 71 P HA -0.297 nan 4.420 nan 0.000 0.217 71 P C 1.779 179.094 177.300 0.025 0.000 1.151 71 P CA 2.235 65.377 63.100 0.070 0.000 0.849 71 P CB 0.163 31.865 31.700 0.005 0.000 0.787 72 E N -1.291 118.855 120.200 -0.090 0.000 2.333 72 E HA -0.200 4.150 4.350 0.000 0.000 0.198 72 E C 0.606 177.000 176.600 -0.342 0.000 1.007 72 E CA 1.449 57.675 56.400 -0.290 0.000 0.845 72 E CB -0.798 28.591 29.700 -0.518 0.000 0.766 72 E HN 0.380 nan 8.360 nan 0.000 0.507 73 Y N -0.428 119.990 120.300 0.197 0.000 2.527 73 Y HA 0.406 4.956 4.550 -0.000 0.000 0.247 73 Y C 1.588 177.594 175.900 0.176 0.000 1.138 73 Y CA -0.304 57.894 58.100 0.164 0.000 1.228 73 Y CB 0.894 39.446 38.460 0.153 0.000 1.252 73 Y HN 0.148 nan 8.280 nan 0.000 0.531 74 G N 0.501 109.470 108.800 0.281 0.000 2.225 74 G HA2 -0.370 3.590 3.960 0.000 0.000 0.267 74 G HA3 -0.370 3.590 3.960 0.000 0.000 0.267 74 G C -0.246 174.819 174.900 0.274 0.000 1.024 74 G CA 0.557 45.785 45.100 0.214 0.000 0.784 74 G HN 0.446 nan 8.290 nan 0.000 0.507 75 Y N 0.362 120.806 120.300 0.241 0.000 2.446 75 Y HA 0.693 5.243 4.550 0.000 0.000 0.338 75 Y C -0.108 175.973 175.900 0.301 0.000 1.055 75 Y CA -0.926 57.306 58.100 0.219 0.000 1.101 75 Y CB 1.904 40.458 38.460 0.155 0.000 1.221 75 Y HN 0.817 nan 8.280 nan 0.000 0.460 76 A N 3.908 126.246 122.820 -0.804 0.000 2.408 76 A HA 0.791 5.111 4.320 0.000 0.000 0.295 76 A C -1.563 175.574 177.584 -0.744 0.000 1.040 76 A CA -0.371 51.335 52.037 -0.552 0.000 0.707 76 A CB 0.561 19.455 19.000 -0.176 0.000 1.235 76 A HN 1.231 nan 8.150 nan 0.000 0.418 77 A N 3.162 125.777 122.820 -0.342 0.000 2.260 77 A HA 0.693 5.013 4.320 0.000 0.000 0.312 77 A C -0.382 177.260 177.584 0.097 0.000 1.321 77 A CA -0.133 51.912 52.037 0.013 0.000 0.928 77 A CB -0.278 18.942 19.000 0.367 0.000 1.158 77 A HN 0.733 nan 8.150 nan 0.000 0.542 78 I N 1.954 122.566 120.570 0.069 0.000 2.474 78 I HA 0.356 4.526 4.170 0.000 0.000 0.294 78 I C -1.070 175.100 176.117 0.088 0.000 1.005 78 I CA -0.589 60.750 61.300 0.064 0.000 1.113 78 I CB 2.365 40.387 38.000 0.038 0.000 1.289 78 I HN 0.575 nan 8.210 nan 0.000 0.436 79 D N 6.383 126.840 120.400 0.094 0.000 2.629 79 D HA 0.541 5.181 4.640 0.000 0.000 0.250 79 D C -0.984 175.331 176.300 0.025 0.000 1.126 79 D CA -0.206 53.847 54.000 0.089 0.000 0.852 79 D CB 2.097 43.018 40.800 0.202 0.000 1.335 79 D HN 0.255 nan 8.370 nan 0.000 0.518 80 L N 3.074 124.272 121.223 -0.043 0.000 2.384 80 L HA 0.403 4.743 4.340 0.000 0.000 0.261 80 L C -1.144 175.693 176.870 -0.055 0.000 1.024 80 L CA -0.831 53.966 54.840 -0.071 0.000 0.899 80 L CB 0.704 42.699 42.059 -0.106 0.000 1.243 80 L HN 0.276 nan 8.230 nan 0.000 0.449 81 F N 3.559 123.317 119.950 -0.320 0.000 2.361 81 F HA 0.620 5.146 4.527 -0.000 0.000 0.364 81 F C 0.214 175.888 175.800 -0.210 0.000 1.117 81 F CA -0.946 56.868 58.000 -0.310 0.000 1.071 81 F CB 1.213 39.882 39.000 -0.552 0.000 1.188 81 F HN 0.422 nan 8.300 nan 0.000 0.464 82 T N 2.697 117.391 114.554 0.233 0.000 2.916 82 T HA 0.749 5.099 4.350 0.000 0.000 0.292 82 T C -0.927 173.813 174.700 0.067 0.000 1.055 82 T CA -0.674 61.440 62.100 0.024 0.000 1.009 82 T CB 1.428 70.306 68.868 0.018 0.000 1.118 82 T HN 0.598 nan 8.240 nan 0.000 0.497 83 C N 0.736 120.025 119.300 -0.018 0.000 2.563 83 C HA 1.025 5.485 4.460 0.000 0.000 0.314 83 C C 0.803 175.809 174.990 0.027 0.000 1.199 83 C CA 0.298 59.327 59.018 0.019 0.000 1.564 83 C CB 0.533 28.254 27.740 -0.031 0.000 2.173 83 C HN 1.644 nan 8.230 nan 0.000 0.485 84 G N 2.887 111.719 108.800 0.054 0.000 2.697 84 G HA2 -0.041 3.919 3.960 0.000 0.000 0.686 84 G HA3 -0.041 3.919 3.960 0.000 0.000 0.686 84 G C 0.267 175.201 174.900 0.057 0.000 1.179 84 G CA 0.153 45.285 45.100 0.053 0.000 0.765 84 G HN 0.856 nan 8.290 nan 0.000 0.649 85 E N 0.343 120.580 120.200 0.062 0.000 2.274 85 E HA -0.067 4.283 4.350 0.000 0.000 0.194 85 E C 0.508 177.138 176.600 0.050 0.000 0.996 85 E CA 1.391 57.828 56.400 0.061 0.000 0.840 85 E CB 0.218 29.955 29.700 0.061 0.000 0.772 85 E HN 0.495 nan 8.360 nan 0.000 0.491 86 D N 1.070 121.495 120.400 0.042 0.000 2.427 86 D HA 0.198 4.838 4.640 0.000 0.000 0.224 86 D C -0.598 175.722 176.300 0.034 0.000 1.157 86 D CA -0.038 53.983 54.000 0.036 0.000 0.828 86 D CB 1.067 41.884 40.800 0.028 0.000 0.974 86 D HN -0.057 nan 8.370 nan 0.000 0.498 87 V N 0.947 120.885 119.914 0.039 0.000 2.588 87 V HA 0.201 4.321 4.120 0.000 0.000 0.304 87 V C -0.769 175.357 176.094 0.053 0.000 1.042 87 V CA -0.839 61.482 62.300 0.035 0.000 0.877 87 V CB 2.851 34.685 31.823 0.019 0.000 0.996 87 V HN -0.117 nan 8.190 nan 0.000 0.425 88 D N 6.545 126.983 120.400 0.063 0.000 2.440 88 D HA 0.436 5.076 4.640 0.000 0.000 0.239 88 D C -1.365 174.987 176.300 0.086 0.000 1.084 88 D CA -1.991 52.070 54.000 0.102 0.000 0.843 88 D CB 2.542 43.421 40.800 0.132 0.000 1.097 88 D HN 0.247 nan 8.370 nan 0.000 0.531 89 P HA -0.073 nan 4.420 nan 0.000 0.223 89 P C 1.126 178.366 177.300 -0.099 0.000 1.151 89 P CA 0.621 63.672 63.100 -0.082 0.000 0.787 89 P CB 0.133 31.715 31.700 -0.196 0.000 0.788 90 W N 0.737 122.085 121.300 0.080 0.000 2.595 90 W HA 0.032 4.692 4.660 0.000 0.000 0.257 90 W C 2.307 178.945 176.519 0.199 0.000 1.267 90 W CA 0.315 57.738 57.345 0.130 0.000 1.300 90 W CB -0.259 29.233 29.460 0.052 0.000 1.120 90 W HN -0.136 nan 8.180 nan 0.000 0.618 91 K N -0.044 120.537 120.400 0.301 0.000 2.167 91 K HA 0.025 4.345 4.320 0.000 0.000 0.203 91 K C 2.093 178.800 176.600 0.179 0.000 1.052 91 K CA 1.206 57.623 56.287 0.216 0.000 0.956 91 K CB -0.826 31.753 32.500 0.132 0.000 0.735 91 K HN 0.147 nan 8.250 nan 0.000 0.451 92 A N 1.052 123.957 122.820 0.141 0.000 1.873 92 A HA -0.161 4.159 4.320 0.000 0.000 0.215 92 A C 2.081 179.747 177.584 0.137 0.000 1.186 92 A CA 1.184 53.288 52.037 0.112 0.000 0.616 92 A CB -0.749 18.285 19.000 0.057 0.000 0.823 92 A HN 0.304 nan 8.150 nan 0.000 0.442 93 F N 1.066 121.026 119.950 0.016 0.000 2.065 93 F HA -0.243 4.284 4.527 -0.000 0.000 0.298 93 F C 2.088 177.945 175.800 0.095 0.000 1.112 93 F CA 2.508 60.520 58.000 0.019 0.000 1.212 93 F CB -0.476 38.516 39.000 -0.013 0.000 0.975 93 F HN 0.287 nan 8.300 nan 0.000 0.476 94 E N -0.402 119.808 120.200 0.016 0.000 2.097 94 E HA -0.292 4.058 4.350 0.000 0.000 0.196 94 E C 2.154 178.683 176.600 -0.118 0.000 1.000 94 E CA 1.883 58.224 56.400 -0.098 0.000 0.804 94 E CB -0.569 29.226 29.700 0.158 0.000 0.740 94 E HN 0.692 nan 8.360 nan 0.000 0.454 95 H N -0.444 118.568 119.070 -0.097 0.000 2.353 95 H HA -0.002 4.554 4.556 0.000 0.000 0.300 95 H C 1.871 177.127 175.328 -0.119 0.000 1.090 95 H CA 1.819 57.819 56.048 -0.080 0.000 1.327 95 H CB -0.202 29.538 29.762 -0.038 0.000 1.383 95 H HN 0.165 nan 8.280 nan 0.000 0.508 96 L N 0.093 121.171 121.223 -0.242 0.000 2.056 96 L HA -0.123 4.217 4.340 0.000 0.000 0.207 96 L C 2.689 179.375 176.870 -0.307 0.000 1.078 96 L CA 1.211 55.881 54.840 -0.283 0.000 0.749 96 L CB -0.496 41.471 42.059 -0.154 0.000 0.901 96 L HN 0.209 nan 8.230 nan 0.000 0.433 97 K N 1.382 121.530 120.400 -0.420 0.000 2.074 97 K HA -0.258 4.062 4.320 0.000 0.000 0.209 97 K C 2.055 178.512 176.600 -0.238 0.000 1.048 97 K CA 1.770 57.826 56.287 -0.385 0.000 0.926 97 K CB -0.106 32.025 32.500 -0.615 0.000 0.713 97 K HN 0.241 nan 8.250 nan 0.000 0.444 98 K N -0.165 120.092 120.400 -0.238 0.000 2.025 98 K HA -0.067 4.253 4.320 0.000 0.000 0.207 98 K C 2.043 178.535 176.600 -0.181 0.000 1.049 98 K CA 1.205 57.390 56.287 -0.170 0.000 0.933 98 K CB -0.198 32.218 32.500 -0.139 0.000 0.714 98 K HN 0.136 nan 8.250 nan 0.000 0.438 99 A N 0.789 123.440 122.820 -0.280 0.000 1.933 99 A HA -0.114 4.206 4.320 0.000 0.000 0.218 99 A C 1.884 179.377 177.584 -0.152 0.000 1.175 99 A CA 1.282 53.170 52.037 -0.247 0.000 0.628 99 A CB -0.335 18.442 19.000 -0.373 0.000 0.814 99 A HN 0.299 nan 8.150 nan 0.000 0.444 100 L N -1.401 119.736 121.223 -0.144 0.000 2.509 100 L HA 0.137 4.477 4.340 0.000 0.000 0.222 100 L C 0.559 177.393 176.870 -0.061 0.000 1.123 100 L CA 0.769 55.555 54.840 -0.090 0.000 0.856 100 L CB -0.299 41.710 42.059 -0.083 0.000 0.985 100 L HN 0.388 nan 8.230 nan 0.000 0.456 101 K N -0.631 119.726 120.400 -0.071 0.000 3.096 101 K HA -0.191 4.129 4.320 0.000 0.000 0.266 101 K C 0.403 176.992 176.600 -0.020 0.000 1.043 101 K CA 0.399 56.661 56.287 -0.043 0.000 0.758 101 K CB -2.009 30.475 32.500 -0.027 0.000 1.260 101 K HN 0.310 nan 8.250 nan 0.000 0.481 102 A N 0.972 123.776 122.820 -0.026 0.000 2.498 102 A HA 0.133 4.453 4.320 0.000 0.000 0.239 102 A C 1.028 178.628 177.584 0.027 0.000 1.068 102 A CA 0.302 52.346 52.037 0.010 0.000 0.766 102 A CB 0.381 19.390 19.000 0.014 0.000 1.003 102 A HN 0.399 nan 8.150 nan 0.000 0.497 103 K N -0.305 120.124 120.400 0.048 0.000 2.354 103 K HA 0.142 4.462 4.320 0.000 0.000 0.194 103 K C 0.680 177.321 176.600 0.068 0.000 1.045 103 K CA 0.499 56.817 56.287 0.050 0.000 1.026 103 K CB 0.364 32.892 32.500 0.047 0.000 0.866 103 K HN 0.702 nan 8.250 nan 0.000 0.530 104 R N 0.519 121.072 120.500 0.088 0.000 2.548 104 R HA 0.324 4.664 4.340 0.000 0.000 0.280 104 R C -1.800 174.586 176.300 0.144 0.000 1.061 104 R CA -0.700 55.464 56.100 0.107 0.000 0.915 104 R CB 1.718 32.076 30.300 0.095 0.000 1.210 104 R HN -0.055 nan 8.270 nan 0.000 0.442 105 V N 0.149 120.166 119.914 0.171 0.000 2.925 105 V HA 0.639 4.759 4.120 0.000 0.000 0.311 105 V C -1.403 174.820 176.094 0.215 0.000 1.104 105 V CA -0.723 61.710 62.300 0.223 0.000 0.954 105 V CB 1.990 34.005 31.823 0.319 0.000 1.022 105 V HN 0.888 nan 8.190 nan 0.000 0.427 106 H N 2.382 121.529 119.070 0.127 0.000 2.689 106 H HA 0.808 5.365 4.556 0.000 0.000 0.346 106 H C -2.049 173.315 175.328 0.060 0.000 1.037 106 H CA -0.351 55.745 56.048 0.079 0.000 1.234 106 H CB 2.138 31.937 29.762 0.061 0.000 1.572 106 H HN 0.717 nan 8.280 nan 0.000 0.524 107 V N 5.791 125.554 119.914 -0.252 0.000 2.638 107 V HA 0.275 4.395 4.120 0.000 0.000 0.306 107 V C -0.392 175.586 176.094 -0.194 0.000 1.052 107 V CA -0.886 61.329 62.300 -0.141 0.000 0.885 107 V CB 1.895 33.615 31.823 -0.173 0.000 0.999 107 V HN 0.518 nan 8.190 nan 0.000 0.424 108 V N 4.022 123.856 119.914 -0.133 0.000 2.495 108 V HA 0.629 4.749 4.120 0.000 0.000 0.298 108 V C -0.350 175.566 176.094 -0.297 0.000 1.031 108 V CA -0.229 61.955 62.300 -0.194 0.000 0.871 108 V CB 1.751 33.461 31.823 -0.189 0.000 0.988 108 V HN 1.054 nan 8.190 nan 0.000 0.432 109 E N 5.715 125.781 120.200 -0.224 0.000 2.134 109 E HA 0.408 4.758 4.350 0.000 0.000 0.278 109 E C -1.130 175.334 176.600 -0.226 0.000 0.959 109 E CA -0.640 55.651 56.400 -0.181 0.000 0.783 109 E CB 0.654 30.378 29.700 0.040 0.000 1.095 109 E HN 0.857 nan 8.360 nan 0.000 0.399 110 H N 2.975 121.992 119.070 -0.090 0.000 2.499 110 H HA 0.287 4.843 4.556 0.000 0.000 0.340 110 H C -0.611 174.639 175.328 -0.130 0.000 1.148 110 H CA -0.536 55.446 56.048 -0.110 0.000 1.215 110 H CB 1.482 31.149 29.762 -0.158 0.000 1.529 110 H HN 0.571 nan 8.280 nan 0.000 0.510 111 E N 2.430 122.650 120.200 0.033 0.000 2.134 111 E HA 0.259 4.609 4.350 0.000 0.000 0.278 111 E C -0.142 176.403 176.600 -0.091 0.000 0.959 111 E CA -0.901 55.473 56.400 -0.043 0.000 0.783 111 E CB 1.191 30.865 29.700 -0.044 0.000 1.095 111 E HN 0.149 nan 8.360 nan 0.000 0.399 112 R N 1.206 121.628 120.500 -0.130 0.000 2.294 112 R HA 0.368 4.708 4.340 0.000 0.000 0.319 112 R C 0.322 176.595 176.300 -0.046 0.000 0.984 112 R CA -0.761 55.254 56.100 -0.142 0.000 0.861 112 R CB 1.153 31.263 30.300 -0.316 0.000 1.104 112 R HN 0.860 nan 8.270 nan 0.000 0.451 113 G N 3.317 112.099 108.800 -0.030 0.000 2.353 113 G HA2 -0.327 3.633 3.960 0.000 0.000 0.294 113 G HA3 -0.327 3.633 3.960 0.000 0.000 0.294 113 G C -0.094 174.761 174.900 -0.075 0.000 1.077 113 G CA -0.176 44.920 45.100 -0.006 0.000 1.098 113 G HN 0.544 nan 8.290 nan 0.000 0.511 114 R N -0.460 119.994 120.500 -0.076 0.000 2.502 114 R HA 0.165 4.505 4.340 0.000 0.000 0.292 114 R C 1.263 177.561 176.300 -0.004 0.000 0.998 114 R CA -0.235 55.800 56.100 -0.107 0.000 1.056 114 R CB 0.288 30.560 30.300 -0.046 0.000 0.939 114 R HN 0.388 nan 8.270 nan 0.000 0.411 115 Y N 1.802 122.118 120.300 0.026 0.000 2.151 115 Y HA -0.268 4.282 4.550 -0.000 0.000 0.284 115 Y C 2.046 177.957 175.900 0.018 0.000 1.166 115 Y CA 1.791 59.905 58.100 0.023 0.000 1.163 115 Y CB -0.476 37.997 38.460 0.023 0.000 0.974 115 Y HN 0.668 nan 8.280 nan 0.000 0.511 116 D N -0.731 119.770 120.400 0.169 0.000 2.371 116 D HA -0.112 4.528 4.640 0.000 0.000 0.221 116 D C 1.259 177.600 176.300 0.069 0.000 0.986 116 D CA 0.820 54.880 54.000 0.099 0.000 0.899 116 D CB -0.176 40.667 40.800 0.071 0.000 0.902 116 D HN 0.319 nan 8.370 nan 0.000 0.530 117 E N 0.153 120.395 120.200 0.069 0.000 2.290 117 E HA 0.184 4.534 4.350 0.000 0.000 0.197 117 E C 1.479 178.111 176.600 0.053 0.000 0.948 117 E CA -0.025 56.403 56.400 0.046 0.000 0.895 117 E CB 0.784 30.500 29.700 0.027 0.000 0.865 117 E HN 0.548 nan 8.360 nan 0.000 0.486 118 I N 0.000 120.617 120.570 0.079 0.000 2.984 118 I HA 0.000 4.170 4.170 0.000 0.000 0.288 118 I CA 0.000 61.346 61.300 0.077 0.000 1.566 118 I CB 0.000 38.060 38.000 0.101 0.000 1.214 118 I HN 0.000 nan 8.210 nan 0.000 0.494