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 2leu_1_A DATA FIRST_RESID 1 DATA SEQUENCE KYYGNGVHcT KSGcSVNWGE AFSAGVHRLA NGGNGFW 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 1 K HA 0.000 4.187 4.320 -0.222 0.000 0.191 1 K C 0.000 176.276 176.600 -0.541 0.000 0.988 1 K CA 0.000 56.115 56.287 -0.287 0.000 0.838 1 K CB 0.000 32.337 32.500 -0.272 0.000 1.064 2 Y N 2.662 122.677 120.300 -0.474 0.000 2.281 2 Y HA -0.165 4.120 4.550 -0.442 0.000 0.337 2 Y C -0.438 175.090 175.900 -0.619 0.000 1.304 2 Y CA 0.648 58.470 58.100 -0.463 0.000 1.465 2 Y CB 0.995 39.329 38.460 -0.211 0.000 1.350 2 Y HN -0.241 7.989 8.280 -0.085 0.000 0.575 3 Y N -0.300 119.509 120.300 -0.818 0.000 2.974 3 Y HA 0.129 4.503 4.550 -0.292 0.000 0.310 3 Y C 0.423 175.919 175.900 -0.673 0.000 1.551 3 Y CA -1.239 56.519 58.100 -0.569 0.000 1.084 3 Y CB 1.256 39.437 38.460 -0.464 0.000 1.446 3 Y HN -0.108 6.931 8.280 -2.069 0.000 0.472 4 G N -0.035 108.648 108.800 -0.196 0.000 2.518 4 G HA2 -0.163 3.731 3.960 -0.110 0.000 0.284 4 G HA3 -0.163 3.713 3.960 -0.139 0.000 0.284 4 G C -0.987 173.743 174.900 -0.283 0.000 1.362 4 G CA -0.386 44.600 45.100 -0.189 0.000 1.065 4 G HN 0.099 8.349 8.290 -0.067 0.000 0.561 5 N N 0.650 119.259 118.700 -0.151 0.000 2.294 5 N HA -0.484 4.227 4.740 -0.048 0.000 0.263 5 N C 1.041 176.455 175.510 -0.160 0.000 1.281 5 N CA 2.186 55.174 53.050 -0.104 0.000 0.846 5 N CB -0.197 38.260 38.487 -0.050 0.000 1.061 5 N HN 0.042 8.362 8.380 -0.100 0.000 0.478 6 G N 2.026 110.771 108.800 -0.090 0.000 2.390 6 G HA2 -0.387 3.767 3.960 0.324 0.000 0.299 6 G HA3 -0.387 3.710 3.960 0.033 -0.118 0.299 6 G C -0.853 173.957 174.900 -0.150 0.000 1.002 6 G CA 0.981 46.095 45.100 0.024 0.000 0.979 6 G HN 0.478 8.768 8.290 -0.001 0.000 0.513 7 V N 0.514 120.086 119.914 -0.570 0.000 2.531 7 V HA 0.257 4.256 4.120 -0.202 0.000 0.301 7 V C -2.105 173.502 176.094 -0.813 0.000 1.034 7 V CA -1.088 60.927 62.300 -0.476 0.000 0.865 7 V CB 3.741 35.355 31.823 -0.349 0.000 0.995 7 V HN -0.698 6.985 8.190 -0.806 0.024 0.424 8 H N 3.428 122.465 119.070 -0.055 0.000 3.239 8 H HA 0.331 4.853 4.556 -0.057 0.000 0.320 8 H C -0.955 174.403 175.328 0.050 0.000 1.074 8 H CA -1.481 54.563 56.048 -0.007 0.000 1.553 8 H CB 0.425 30.198 29.762 0.020 0.000 1.752 8 H HN 0.175 8.538 8.280 0.139 0.000 0.513 9 c N 6.021 124.762 118.600 0.234 0.000 2.285 9 c HA 0.183 4.834 4.570 0.134 0.000 0.335 9 c C -0.713 173.443 174.090 0.110 0.000 1.267 9 c CA -0.782 55.666 56.329 0.198 0.000 1.762 9 c CB -0.767 41.928 42.510 0.308 0.000 2.365 9 c HN 0.804 9.224 8.230 0.316 0.000 0.527 10 T N 0.878 115.476 114.554 0.075 0.000 3.901 10 T HA 0.119 4.493 4.350 0.040 0.000 0.222 10 T C -1.086 173.635 174.700 0.035 0.000 0.853 10 T CA 0.415 62.541 62.100 0.043 0.000 1.576 10 T CB -0.148 68.736 68.868 0.026 0.000 0.787 10 T HN 0.331 8.617 8.240 0.076 0.000 0.612 11 K N 2.534 122.956 120.400 0.036 0.000 3.020 11 K HA 0.011 4.344 4.320 0.022 0.000 0.133 11 K C -0.595 176.021 176.600 0.027 0.000 1.033 11 K CA -0.040 56.264 56.287 0.027 0.000 1.091 11 K CB 0.305 32.819 32.500 0.024 0.000 0.737 11 K HN -0.306 7.972 8.250 0.046 0.000 0.374 12 S N -0.621 115.098 115.700 0.031 0.000 3.711 12 S HA -0.179 4.310 4.470 0.031 0.000 0.374 12 S C -0.773 173.844 174.600 0.028 0.000 0.969 12 S CA 0.286 58.503 58.200 0.028 0.000 1.198 12 S CB -0.747 62.465 63.200 0.021 0.000 0.903 12 S HN -0.009 8.322 8.310 0.035 0.000 0.493 13 G N -0.557 108.264 108.800 0.035 0.000 2.158 13 G HA2 -0.150 3.827 3.960 0.028 0.000 0.238 13 G HA3 -0.150 3.828 3.960 0.030 0.000 0.238 13 G C -1.262 173.663 174.900 0.041 0.000 1.723 13 G CA -0.587 44.533 45.100 0.033 0.000 0.911 13 G HN -0.396 7.921 8.290 0.044 0.000 0.741 14 c N 1.655 120.276 118.600 0.036 0.000 2.767 14 c HA -0.106 4.506 4.570 0.070 0.000 0.353 14 c C 0.354 174.464 174.090 0.034 0.000 1.376 14 c CA 0.751 57.103 56.329 0.038 0.000 2.284 14 c CB 0.592 43.101 42.510 -0.003 0.000 2.535 14 c HN 0.311 8.556 8.230 0.026 0.000 0.745 15 S N -0.242 115.478 115.700 0.033 0.000 2.686 15 S HA 0.010 4.493 4.470 0.020 0.000 0.223 15 S C -1.552 173.046 174.600 -0.004 0.000 0.885 15 S CA 0.601 58.813 58.200 0.021 0.000 1.115 15 S CB 0.338 63.554 63.200 0.026 0.000 1.459 15 S HN 0.205 8.544 8.310 0.049 0.000 0.444 16 V N 2.638 122.490 119.914 -0.104 0.000 2.539 16 V HA -0.304 3.857 4.120 -0.027 -0.057 0.300 16 V C -0.055 175.889 176.094 -0.251 0.000 1.019 16 V CA 1.046 63.203 62.300 -0.238 0.000 1.160 16 V CB 0.086 31.528 31.823 -0.635 0.000 0.901 16 V HN -0.385 7.739 8.190 -0.111 0.000 0.481 17 N N 7.961 126.637 118.700 -0.040 0.000 2.434 17 N HA -0.106 4.637 4.740 0.005 0.000 0.273 17 N C 0.279 175.789 175.510 -0.001 0.000 1.210 17 N CA -0.281 52.766 53.050 -0.005 0.000 0.992 17 N CB -0.821 37.692 38.487 0.045 0.000 1.355 17 N HN 0.128 8.641 8.380 0.222 0.000 0.495 18 W N 3.648 124.991 121.300 0.072 0.000 2.538 18 W HA -0.257 4.458 4.660 0.091 0.000 0.254 18 W C 1.563 178.134 176.519 0.086 0.000 1.249 18 W CA 2.091 59.483 57.345 0.078 0.000 1.253 18 W CB 0.061 29.555 29.460 0.056 0.000 1.130 18 W HN -0.100 8.162 8.180 0.136 0.000 0.618 19 G N -1.386 107.563 108.800 0.248 0.000 2.417 19 G HA2 -0.206 3.833 3.960 0.132 0.000 0.212 19 G HA3 -0.206 3.811 3.960 0.095 0.000 0.212 19 G C 0.898 175.893 174.900 0.159 0.000 1.187 19 G CA 1.682 46.876 45.100 0.158 0.000 0.804 19 G HN 0.002 8.339 8.290 0.194 0.070 0.534 20 E N 2.708 122.980 120.200 0.120 0.000 2.204 20 E HA -0.140 4.244 4.350 0.058 0.000 0.195 20 E C 2.095 178.744 176.600 0.080 0.000 0.990 20 E CA 1.986 58.438 56.400 0.087 0.000 0.821 20 E CB -0.719 29.044 29.700 0.105 0.000 0.750 20 E HN -0.354 8.073 8.360 0.113 0.000 0.477 21 A N -1.178 121.715 122.820 0.121 0.000 1.984 21 A HA -0.039 4.298 4.320 0.028 0.000 0.214 21 A C 1.628 179.330 177.584 0.197 0.000 1.173 21 A CA 2.437 54.532 52.037 0.097 0.000 0.673 21 A CB -0.578 18.421 19.000 -0.002 0.000 0.830 21 A HN -0.445 7.649 8.150 0.156 0.150 0.453 22 F N 0.355 120.391 119.950 0.143 0.000 2.146 22 F HA -0.293 4.328 4.527 0.156 0.000 0.298 22 F C 1.226 177.059 175.800 0.055 0.000 1.096 22 F CA 2.354 60.433 58.000 0.131 0.000 1.275 22 F CB 0.516 39.600 39.000 0.141 0.000 1.008 22 F HN -0.556 7.910 8.300 0.427 0.090 0.480 23 S N -0.290 115.604 115.700 0.324 0.000 2.414 23 S HA -0.292 4.302 4.470 0.208 0.000 0.227 23 S C 1.740 176.227 174.600 -0.189 0.000 1.022 23 S CA 3.018 61.270 58.200 0.087 0.000 0.958 23 S CB -0.048 63.149 63.200 -0.005 0.000 0.797 23 S HN -0.089 8.425 8.310 0.340 0.000 0.493 24 A N 2.567 125.317 122.820 -0.118 0.000 1.930 24 A HA -0.193 4.020 4.320 -0.178 0.000 0.217 24 A C 1.964 179.541 177.584 -0.012 0.000 1.175 24 A CA 2.618 54.598 52.037 -0.095 0.000 0.627 24 A CB -0.762 18.212 19.000 -0.042 0.000 0.815 24 A HN -0.269 7.687 8.150 -0.014 0.186 0.443 25 G N -2.132 106.654 108.800 -0.024 0.000 2.421 25 G HA2 -0.218 3.729 3.960 -0.022 0.000 0.217 25 G HA3 -0.218 3.703 3.960 -0.066 0.000 0.217 25 G C 1.334 176.201 174.900 -0.055 0.000 1.143 25 G CA 1.802 46.876 45.100 -0.043 0.000 0.784 25 G HN -0.002 8.082 8.290 -0.014 0.198 0.541 26 V N 3.630 123.502 119.914 -0.071 0.000 2.237 26 V HA -0.518 3.558 4.120 -0.073 0.000 0.245 26 V C 1.854 178.009 176.094 0.102 0.000 1.046 26 V CA 4.533 66.825 62.300 -0.014 0.000 1.007 26 V CB -0.299 31.537 31.823 0.021 0.000 0.638 26 V HN -0.406 7.649 8.190 -0.101 0.075 0.445 27 H N -0.983 118.068 119.070 -0.031 0.000 2.357 27 H HA -0.344 4.193 4.556 -0.033 0.000 0.296 27 H C 2.426 177.727 175.328 -0.044 0.000 1.108 27 H CA 3.258 59.289 56.048 -0.028 0.000 1.273 27 H CB -0.493 29.264 29.762 -0.007 0.000 1.367 27 H HN 0.107 8.472 8.280 0.321 0.108 0.498 28 R N -1.756 118.798 120.500 0.091 0.000 2.075 28 R HA -0.286 4.061 4.340 0.011 0.000 0.232 28 R C 2.896 179.179 176.300 -0.028 0.000 1.126 28 R CA 2.903 59.012 56.100 0.015 0.000 0.963 28 R CB -0.065 30.237 30.300 0.004 0.000 0.858 28 R HN -0.222 7.917 8.270 0.108 0.196 0.435 29 L N -1.606 119.598 121.223 -0.032 0.000 2.127 29 L HA -0.218 4.080 4.340 -0.070 0.000 0.211 29 L C 0.168 176.981 176.870 -0.094 0.000 1.089 29 L CA 2.654 57.458 54.840 -0.060 0.000 0.757 29 L CB 0.016 42.045 42.059 -0.049 0.000 0.899 29 L HN -0.091 7.941 8.230 -0.014 0.189 0.434 30 A N -1.734 121.037 122.820 -0.083 0.000 3.253 30 A HA 0.216 4.425 4.320 -0.185 0.000 0.290 30 A C -1.427 176.079 177.584 -0.131 0.000 0.950 30 A CA -1.209 50.752 52.037 -0.128 0.000 0.986 30 A CB -0.011 18.936 19.000 -0.087 0.000 1.104 30 A HN -0.120 7.875 8.150 -0.043 0.129 0.481 31 N N 0.927 119.563 118.700 -0.106 0.000 2.036 31 N HA -0.299 4.501 4.740 -0.079 -0.107 0.195 31 N C 0.393 175.841 175.510 -0.104 0.000 1.037 31 N CA 2.449 55.447 53.050 -0.087 0.000 0.855 31 N CB 0.445 38.897 38.487 -0.059 0.000 1.033 31 N HN -0.432 7.886 8.380 -0.102 0.000 0.423 32 G N -2.472 106.264 108.800 -0.108 0.000 3.450 32 G HA2 0.029 3.934 3.960 -0.092 0.000 0.147 32 G HA3 0.029 3.947 3.960 -0.069 0.000 0.147 32 G C -0.734 174.107 174.900 -0.099 0.000 1.269 32 G CA 0.284 45.329 45.100 -0.091 0.000 1.388 32 G HN -0.214 8.003 8.290 -0.123 0.000 0.731 33 G N 0.460 109.208 108.800 -0.086 0.000 2.153 33 G HA2 -0.304 3.608 3.960 -0.080 0.000 0.252 33 G HA3 -0.304 3.569 3.960 -0.145 0.000 0.252 33 G C -0.483 174.393 174.900 -0.039 0.000 0.994 33 G CA -0.168 44.878 45.100 -0.090 0.000 0.698 33 G HN 0.131 8.378 8.290 -0.071 0.000 0.521 34 N N -1.611 117.080 118.700 -0.015 0.000 2.688 34 N HA -0.231 4.523 4.740 0.024 0.000 0.258 34 N C -1.174 174.373 175.510 0.062 0.000 1.016 34 N CA 0.080 53.142 53.050 0.021 0.000 0.747 34 N CB -0.590 37.908 38.487 0.019 0.000 0.895 34 N HN 0.020 8.344 8.380 -0.029 0.039 0.543 35 G N -1.394 107.458 108.800 0.086 0.000 2.677 35 G HA2 0.048 4.136 3.960 0.213 0.000 0.283 35 G HA3 0.048 4.135 3.960 0.211 0.000 0.283 35 G C -2.214 172.851 174.900 0.276 0.000 1.221 35 G CA 0.266 45.483 45.100 0.195 0.000 0.851 35 G HN -0.452 7.864 8.290 0.044 0.000 0.504 36 F N 1.585 121.663 119.950 0.213 0.000 2.815 36 F HA 0.340 4.930 4.527 0.105 0.000 0.335 36 F C -1.369 174.610 175.800 0.298 0.000 1.179 36 F CA -0.998 57.112 58.000 0.182 0.000 1.204 36 F CB 0.876 39.955 39.000 0.132 0.000 1.050 36 F HN -0.026 8.629 8.300 0.592 0.000 0.510 37 W N 0.000 121.333 121.300 0.055 0.000 2.388 37 W HA 0.000 4.649 4.660 -0.018 0.000 0.303 37 W CA 0.000 57.361 57.345 0.027 0.000 1.226 37 W CB 0.000 29.509 29.460 0.082 0.000 1.126 37 W HN 0.000 8.256 8.180 0.230 0.062 0.535