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 3fyr_1_C DATA FIRST_RESID 3 DATA SEQUENCE KLSDELLIES YFKATEXNLN RDFIELIENE IKRRSLGHI 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.599 176.600 -0.001 0.000 0.988 3 K CA 0.000 56.286 56.287 -0.001 0.000 0.838 3 K CB 0.000 32.501 32.500 0.001 0.000 1.064 4 L N 3.901 125.121 121.223 -0.006 0.000 2.265 4 L HA 0.474 4.814 4.340 -0.000 0.000 0.289 4 L C 0.767 177.627 176.870 -0.017 0.000 1.033 4 L CA -0.874 53.960 54.840 -0.009 0.000 0.814 4 L CB 1.813 43.864 42.059 -0.014 0.000 1.203 4 L HN 0.684 nan 8.230 nan 0.000 0.423 5 S N 0.968 116.660 115.700 -0.014 0.000 2.576 5 S HA 0.001 4.471 4.470 -0.000 0.000 0.272 5 S C 0.764 175.347 174.600 -0.030 0.000 1.352 5 S CA -0.618 57.573 58.200 -0.016 0.000 1.021 5 S CB 1.002 64.197 63.200 -0.009 0.000 0.887 5 S HN 0.589 nan 8.310 nan 0.000 0.542 6 D N 2.056 122.437 120.400 -0.032 0.000 2.149 6 D HA -0.086 4.554 4.640 -0.000 0.000 0.194 6 D C 2.438 178.704 176.300 -0.057 0.000 1.001 6 D CA 2.222 56.193 54.000 -0.050 0.000 0.849 6 D CB -0.908 39.869 40.800 -0.038 0.000 0.939 6 D HN 0.921 nan 8.370 nan 0.000 0.449 7 E N 1.037 121.218 120.200 -0.032 0.000 2.072 7 E HA -0.081 4.269 4.350 -0.000 0.000 0.191 7 E C 2.287 178.868 176.600 -0.032 0.000 0.985 7 E CA 0.564 56.950 56.400 -0.022 0.000 0.801 7 E CB -0.786 28.918 29.700 0.005 0.000 0.750 7 E HN 0.197 nan 8.360 nan 0.000 0.452 8 L N -0.643 120.565 121.223 -0.025 0.000 2.046 8 L HA -0.103 4.237 4.340 -0.000 0.000 0.208 8 L C 2.839 179.681 176.870 -0.048 0.000 1.077 8 L CA 1.641 56.469 54.840 -0.021 0.000 0.747 8 L CB -0.546 41.508 42.059 -0.008 0.000 0.896 8 L HN 0.427 nan 8.230 nan 0.000 0.432 9 L N -0.005 121.176 121.223 -0.069 0.000 2.046 9 L HA -0.202 4.137 4.340 -0.000 0.000 0.208 9 L C 2.407 179.180 176.870 -0.162 0.000 1.077 9 L CA 1.705 56.486 54.840 -0.098 0.000 0.747 9 L CB -0.445 41.551 42.059 -0.104 0.000 0.896 9 L HN 0.052 nan 8.230 nan 0.000 0.432 10 I N -0.212 120.225 120.570 -0.221 0.000 2.202 10 I HA -0.192 3.978 4.170 -0.000 0.000 0.242 10 I C 2.489 178.236 176.117 -0.616 0.000 1.091 10 I CA 1.097 62.140 61.300 -0.429 0.000 1.368 10 I CB -1.384 36.394 38.000 -0.370 0.000 1.058 10 I HN 0.350 nan 8.210 nan 0.000 0.410 11 E N 0.742 120.772 120.200 -0.282 0.000 2.160 11 E HA -0.141 4.209 4.350 -0.000 0.000 0.195 11 E C 2.354 178.927 176.600 -0.044 0.000 0.991 11 E CA 1.068 57.419 56.400 -0.080 0.000 0.810 11 E CB -0.159 29.568 29.700 0.045 0.000 0.742 11 E HN 0.384 nan 8.360 nan 0.000 0.466 12 S N 0.359 116.022 115.700 -0.063 0.000 2.368 12 S HA -0.153 4.316 4.470 -0.000 0.000 0.225 12 S C 1.784 176.371 174.600 -0.023 0.000 1.030 12 S CA 0.891 59.084 58.200 -0.012 0.000 0.999 12 S CB -0.413 62.780 63.200 -0.012 0.000 0.844 12 S HN 0.383 nan 8.310 nan 0.000 0.459 13 Y N 1.305 121.463 120.300 -0.236 0.000 2.128 13 Y HA -0.234 4.316 4.550 -0.000 0.000 0.284 13 Y C 1.859 177.730 175.900 -0.049 0.000 1.154 13 Y CA 1.675 59.643 58.100 -0.220 0.000 1.149 13 Y CB -0.291 37.969 38.460 -0.334 0.000 0.976 13 Y HN 0.165 nan 8.280 nan 0.000 0.505 14 F N 0.504 120.431 119.950 -0.037 0.000 2.134 14 F HA -0.153 4.374 4.527 -0.000 0.000 0.299 14 F C 2.348 178.086 175.800 -0.104 0.000 1.097 14 F CA 1.614 59.557 58.000 -0.096 0.000 1.264 14 F CB -1.245 37.754 39.000 -0.001 0.000 1.001 14 F HN 0.020 nan 8.300 nan 0.000 0.479 15 K N 0.846 121.322 120.400 0.126 0.000 2.025 15 K HA -0.034 4.286 4.320 -0.000 0.000 0.207 15 K C 2.144 178.768 176.600 0.039 0.000 1.049 15 K CA 1.475 57.809 56.287 0.078 0.000 0.933 15 K CB -0.804 31.745 32.500 0.083 0.000 0.714 15 K HN 0.088 nan 8.250 nan 0.000 0.438 16 A N -0.007 122.823 122.820 0.016 0.000 1.902 16 A HA -0.165 4.155 4.320 -0.000 0.000 0.217 16 A C 2.256 179.816 177.584 -0.039 0.000 1.181 16 A CA 2.534 54.597 52.037 0.043 0.000 0.623 16 A CB -1.393 17.618 19.000 0.017 0.000 0.818 16 A HN 0.624 nan 8.150 nan 0.000 0.443 17 T N -1.870 112.579 114.554 -0.175 0.000 2.777 17 T HA 0.185 4.535 4.350 -0.000 0.000 0.266 17 T C 1.227 175.880 174.700 -0.078 0.000 1.040 17 T CA 1.428 63.418 62.100 -0.183 0.000 1.141 17 T CB -1.060 67.595 68.868 -0.354 0.000 0.868 17 T HN 0.819 nan 8.240 nan 0.000 0.444 21 L N 0.391 121.650 121.223 0.060 0.000 2.474 21 L HA 0.442 4.782 4.340 -0.000 0.000 0.259 21 L C 1.612 178.546 176.870 0.107 0.000 1.232 21 L CA -0.092 54.806 54.840 0.097 0.000 0.821 21 L CB 0.103 42.286 42.059 0.207 0.000 1.108 21 L HN 0.739 nan 8.230 nan 0.000 0.495 22 N N 0.368 119.130 118.700 0.103 0.000 2.294 22 N HA -0.107 4.633 4.740 -0.000 0.000 0.248 22 N C 0.981 176.570 175.510 0.131 0.000 1.242 22 N CA 0.427 53.535 53.050 0.098 0.000 0.848 22 N CB 0.010 38.546 38.487 0.081 0.000 1.084 22 N HN 0.623 nan 8.380 nan 0.000 0.457 23 R N 0.836 121.388 120.500 0.085 0.000 2.120 23 R HA -0.077 4.263 4.340 -0.000 0.000 0.234 23 R C 2.202 178.551 176.300 0.082 0.000 1.123 23 R CA 2.648 58.791 56.100 0.072 0.000 0.975 23 R CB -0.870 29.459 30.300 0.049 0.000 0.866 23 R HN 0.851 nan 8.270 nan 0.000 0.446 24 D N -0.736 119.721 120.400 0.095 0.000 2.178 24 D HA -0.170 4.470 4.640 -0.000 0.000 0.202 24 D C 1.671 178.059 176.300 0.147 0.000 0.974 24 D CA 1.195 55.253 54.000 0.096 0.000 0.841 24 D CB -0.572 40.280 40.800 0.086 0.000 0.953 24 D HN 0.315 nan 8.370 nan 0.000 0.478 25 F N 0.630 120.590 119.950 0.017 0.000 2.146 25 F HA 0.080 4.607 4.527 -0.000 0.000 0.298 25 F C 2.190 178.012 175.800 0.036 0.000 1.096 25 F CA 0.778 58.790 58.000 0.019 0.000 1.275 25 F CB -0.242 38.764 39.000 0.011 0.000 1.008 25 F HN 0.146 nan 8.300 nan 0.000 0.480 26 I N 0.644 121.202 120.570 -0.020 0.000 2.315 26 I HA -0.216 3.954 4.170 -0.000 0.000 0.248 26 I C 2.711 178.812 176.117 -0.027 0.000 1.117 26 I CA 1.500 62.760 61.300 -0.066 0.000 1.404 26 I CB -1.153 36.860 38.000 0.022 0.000 1.071 26 I HN 0.292 nan 8.210 nan 0.000 0.419 27 E N 0.962 121.158 120.200 -0.006 0.000 2.072 27 E HA -0.233 4.117 4.350 -0.000 0.000 0.191 27 E C 2.062 178.634 176.600 -0.047 0.000 0.985 27 E CA 1.435 57.830 56.400 -0.008 0.000 0.801 27 E CB -0.963 28.744 29.700 0.012 0.000 0.750 27 E HN 0.421 nan 8.360 nan 0.000 0.452 28 L N 0.021 121.204 121.223 -0.066 0.000 2.042 28 L HA -0.083 4.257 4.340 -0.000 0.000 0.210 28 L C 2.497 179.280 176.870 -0.146 0.000 1.076 28 L CA 1.914 56.703 54.840 -0.084 0.000 0.749 28 L CB -0.232 41.798 42.059 -0.048 0.000 0.893 28 L HN 0.441 nan 8.230 nan 0.000 0.432 29 I N -0.831 119.599 120.570 -0.234 0.000 2.202 29 I HA -0.248 3.921 4.170 -0.000 0.000 0.242 29 I C 2.388 178.399 176.117 -0.176 0.000 1.091 29 I CA 1.236 62.408 61.300 -0.212 0.000 1.368 29 I CB -0.376 37.499 38.000 -0.209 0.000 1.058 29 I HN 0.302 nan 8.210 nan 0.000 0.410 30 E N 0.858 120.969 120.200 -0.148 0.000 2.058 30 E HA -0.277 4.073 4.350 -0.000 0.000 0.194 30 E C 2.283 178.784 176.600 -0.165 0.000 0.997 30 E CA 1.680 57.954 56.400 -0.211 0.000 0.801 30 E CB -0.523 29.104 29.700 -0.121 0.000 0.746 30 E HN 0.675 nan 8.360 nan 0.000 0.450 31 N N 1.294 119.928 118.700 -0.110 0.000 2.149 31 N HA -0.247 4.493 4.740 -0.000 0.000 0.188 31 N C 1.823 177.278 175.510 -0.092 0.000 1.019 31 N CA 1.698 54.697 53.050 -0.085 0.000 0.857 31 N CB -0.552 37.902 38.487 -0.056 0.000 0.997 31 N HN 0.119 nan 8.380 nan 0.000 0.426 32 E N 0.154 120.291 120.200 -0.104 0.000 2.152 32 E HA 0.057 4.407 4.350 -0.000 0.000 0.192 32 E C 1.784 178.311 176.600 -0.122 0.000 0.983 32 E CA 0.496 56.838 56.400 -0.098 0.000 0.818 32 E CB -0.241 29.403 29.700 -0.093 0.000 0.758 32 E HN 0.738 nan 8.360 nan 0.000 0.467 33 I N 0.387 120.854 120.570 -0.172 0.000 2.133 33 I HA -0.286 3.883 4.170 -0.000 0.000 0.238 33 I C 2.228 178.241 176.117 -0.172 0.000 1.074 33 I CA 1.305 62.478 61.300 -0.212 0.000 1.342 33 I CB -0.264 37.535 38.000 -0.335 0.000 1.053 33 I HN 0.081 nan 8.210 nan 0.000 0.404 34 K N 0.829 121.135 120.400 -0.156 0.000 2.034 34 K HA -0.274 4.045 4.320 -0.000 0.000 0.214 34 K C 2.070 178.623 176.600 -0.078 0.000 1.051 34 K CA 2.245 58.466 56.287 -0.109 0.000 0.931 34 K CB -0.434 32.013 32.500 -0.089 0.000 0.715 34 K HN 0.322 nan 8.250 nan 0.000 0.446 35 R N 1.347 121.804 120.500 -0.071 0.000 2.241 35 R HA -0.094 4.246 4.340 -0.000 0.000 0.224 35 R C 1.467 177.738 176.300 -0.048 0.000 1.101 35 R CA 1.388 57.457 56.100 -0.051 0.000 0.995 35 R CB -0.114 30.159 30.300 -0.045 0.000 0.870 35 R HN 0.100 nan 8.270 nan 0.000 0.463 36 R N 0.100 120.563 120.500 -0.063 0.000 2.317 36 R HA 0.194 4.534 4.340 -0.000 0.000 0.208 36 R C 0.480 176.754 176.300 -0.044 0.000 0.914 36 R CA 0.607 56.674 56.100 -0.054 0.000 1.060 36 R CB 0.449 30.708 30.300 -0.068 0.000 1.015 36 R HN 0.502 nan 8.270 nan 0.000 0.498 37 S N 0.912 116.586 115.700 -0.044 0.000 3.672 37 S HA -0.131 4.339 4.470 -0.000 0.000 0.319 37 S C 0.583 175.176 174.600 -0.012 0.000 1.151 37 S CA 0.652 58.846 58.200 -0.010 0.000 0.911 37 S CB -2.017 61.193 63.200 0.016 0.000 0.939 37 S HN 0.288 nan 8.310 nan 0.000 0.524 38 L N 0.004 121.147 121.223 -0.134 0.000 3.014 38 L HA 0.347 4.687 4.340 -0.000 0.000 0.263 38 L C 2.140 178.729 176.870 -0.468 0.000 1.207 38 L CA 0.365 54.991 54.840 -0.357 0.000 1.017 38 L CB 0.235 42.122 42.059 -0.286 0.000 1.360 38 L HN 0.492 nan 8.230 nan 0.000 0.560 39 G N 0.068 108.722 108.800 -0.244 0.000 2.479 39 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.220 39 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.220 39 G C 1.193 176.003 174.900 -0.149 0.000 1.115 39 G CA 0.933 45.922 45.100 -0.185 0.000 0.757 39 G HN 0.732 nan 8.290 nan 0.000 0.560 40 H N -0.841 118.197 119.070 -0.053 0.000 2.568 40 H HA 0.402 4.958 4.556 -0.000 0.000 0.275 40 H C 0.966 176.282 175.328 -0.021 0.000 1.028 40 H CA 0.030 56.061 56.048 -0.029 0.000 1.173 40 H CB -0.640 29.112 29.762 -0.016 0.000 1.335 40 H HN 0.304 nan 8.280 nan 0.000 0.614 41 I N 0.000 120.392 120.570 -0.296 0.000 2.984 41 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 41 I CA 0.000 61.196 61.300 -0.174 0.000 1.566 41 I CB 0.000 37.986 38.000 -0.024 0.000 1.214 41 I HN 0.000 nan 8.210 nan 0.000 0.494