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 3df0_1_C DATA FIRST_RESID 137 DATA SEQUENCE ALDDLIDTLG ECXXXXXXXX XXXXXVVLDP MDSTYLEALG IKEGTIPPEY DATA SEQUENCE RKLLEKNEXX XXXXXXXXXX XXXXHAIDAL SSDFT 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 137 A HA 0.000 nan 4.320 nan 0.000 0.244 137 A C 0.000 177.584 177.584 0.000 0.000 1.274 137 A CA 0.000 52.037 52.037 0.000 0.000 0.836 137 A CB 0.000 19.000 19.000 0.000 0.000 0.831 138 L N 0.838 122.061 121.223 0.000 0.000 2.056 138 L HA -0.100 4.240 4.340 -0.000 0.000 0.207 138 L C 2.284 179.154 176.870 0.000 0.000 1.078 138 L CA 2.701 57.541 54.840 0.000 0.000 0.749 138 L CB -0.270 41.789 42.059 0.000 0.000 0.901 138 L HN 0.734 nan 8.230 nan 0.000 0.433 139 D N -0.006 120.395 120.400 0.000 0.000 2.160 139 D HA -0.364 4.276 4.640 -0.000 0.000 0.189 139 D C 1.898 178.198 176.300 0.000 0.000 1.003 139 D CA 2.218 56.218 54.000 0.000 0.000 0.846 139 D CB -0.273 40.527 40.800 0.000 0.000 0.949 139 D HN 0.331 nan 8.370 nan 0.000 0.446 140 D N -0.783 119.617 120.400 0.000 0.000 2.149 140 D HA -0.154 4.486 4.640 -0.000 0.000 0.198 140 D C 2.190 178.490 176.300 0.000 0.000 0.990 140 D CA 0.377 54.377 54.000 0.000 0.000 0.839 140 D CB -0.250 40.550 40.800 0.000 0.000 0.948 140 D HN 0.228 nan 8.370 nan 0.000 0.460 141 L N 1.131 122.354 121.223 0.000 0.000 1.989 141 L HA -0.186 4.154 4.340 -0.000 0.000 0.211 141 L C 2.338 179.209 176.870 0.000 0.000 1.071 141 L CA 1.218 56.058 54.840 0.000 0.000 0.749 141 L CB -1.015 41.044 42.059 0.000 0.000 0.890 141 L HN 0.112 nan 8.230 nan 0.000 0.431 142 I N -0.056 120.515 120.570 0.000 0.000 2.493 142 I HA -0.207 3.963 4.170 -0.000 0.000 0.254 142 I C 2.033 178.150 176.117 0.000 0.000 1.160 142 I CA 0.782 62.082 61.300 0.000 0.000 1.445 142 I CB -1.489 36.511 38.000 0.000 0.000 1.086 142 I HN 0.211 nan 8.210 nan 0.000 0.433 143 D N 0.943 121.343 120.400 0.000 0.000 2.221 143 D HA -0.154 4.486 4.640 -0.000 0.000 0.204 143 D C 2.140 178.440 176.300 0.000 0.000 0.982 143 D CA 1.675 55.675 54.000 0.000 0.000 0.857 143 D CB -0.275 40.525 40.800 0.000 0.000 0.934 143 D HN 0.417 nan 8.370 nan 0.000 0.475 144 T N -1.695 112.859 114.554 0.000 0.000 3.155 144 T HA -0.046 4.304 4.350 -0.000 0.000 0.264 144 T C 1.282 175.982 174.700 0.000 0.000 1.160 144 T CA 0.192 62.292 62.100 0.000 0.000 1.075 144 T CB -0.348 68.520 68.868 0.000 0.000 0.921 144 T HN 0.125 nan 8.240 nan 0.000 0.533 145 L N 2.069 123.292 121.223 0.000 0.000 2.934 145 L HA 0.445 4.785 4.340 -0.000 0.000 0.233 145 L C 1.017 177.887 176.870 0.000 0.000 1.358 145 L CA -0.170 54.670 54.840 0.000 0.000 1.233 145 L CB -0.875 41.184 42.059 0.000 0.000 1.594 145 L HN 0.561 nan 8.230 nan 0.000 0.439 146 G N 0.350 109.150 108.800 0.000 0.000 3.399 146 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.685 146 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.685 146 G C -0.181 174.719 174.900 0.000 0.000 0.952 146 G CA -0.774 44.326 45.100 0.000 0.000 0.793 146 G HN 0.434 nan 8.290 nan 0.000 0.492 147 E N 1.156 121.356 120.200 0.000 0.000 2.757 147 E HA 0.222 4.572 4.350 -0.000 0.000 0.238 147 E C 1.317 177.917 176.600 0.000 0.000 1.057 147 E CA 1.029 57.429 56.400 0.000 0.000 0.952 147 E CB -0.146 29.554 29.700 0.000 0.000 0.934 147 E HN 1.582 nan 8.360 nan 0.000 0.518 163 V N 1.577 121.492 119.914 0.001 0.000 2.407 163 V HA 0.792 4.912 4.120 -0.000 0.000 0.291 163 V C -0.452 175.643 176.094 0.001 0.000 1.018 163 V CA -0.791 61.509 62.300 0.001 0.000 0.842 163 V CB 1.256 33.079 31.823 0.001 0.000 0.996 163 V HN 0.445 nan 8.190 nan 0.000 0.426 164 L N 1.663 122.887 121.223 0.001 0.000 2.395 164 L HA 0.854 5.194 4.340 -0.000 0.000 0.269 164 L C -0.127 176.744 176.870 0.002 0.000 1.133 164 L CA -0.076 54.765 54.840 0.001 0.000 0.812 164 L CB 0.689 42.749 42.059 0.001 0.000 1.125 164 L HN 0.619 nan 8.230 nan 0.000 0.452 165 D N 2.113 122.514 120.400 0.002 0.000 2.472 165 D HA 0.314 4.954 4.640 -0.000 0.000 0.248 165 D C -2.398 173.904 176.300 0.003 0.000 1.271 165 D CA -1.147 52.854 54.000 0.002 0.000 0.888 165 D CB 0.818 41.619 40.800 0.002 0.000 1.337 165 D HN 0.418 nan 8.370 nan 0.000 0.526 166 P HA 0.086 nan 4.420 nan 0.000 0.258 166 P C -0.458 176.845 177.300 0.005 0.000 1.172 166 P CA -0.084 63.019 63.100 0.004 0.000 0.762 166 P CB 0.383 32.086 31.700 0.004 0.000 0.764 167 M N 3.400 123.004 119.600 0.005 0.000 2.088 167 M HA 0.200 4.680 4.480 -0.000 0.000 0.346 167 M C -0.605 175.700 176.300 0.008 0.000 1.111 167 M CA -0.278 55.026 55.300 0.007 0.000 1.017 167 M CB 0.609 33.213 32.600 0.007 0.000 1.568 167 M HN 0.189 nan 8.290 nan 0.000 0.445 168 D N 1.113 121.519 120.400 0.010 0.000 2.225 168 D HA 0.563 5.203 4.640 -0.000 0.000 0.249 168 D C -0.249 176.062 176.300 0.017 0.000 1.052 168 D CA -0.293 53.715 54.000 0.012 0.000 0.909 168 D CB 1.170 41.977 40.800 0.012 0.000 1.186 168 D HN 0.567 nan 8.370 nan 0.000 0.431 169 S N 0.733 116.446 115.700 0.022 0.000 2.766 169 S HA 0.851 5.321 4.470 -0.000 0.000 0.307 169 S C -0.331 174.295 174.600 0.044 0.000 1.121 169 S CA -0.565 57.654 58.200 0.032 0.000 0.980 169 S CB 2.012 65.234 63.200 0.036 0.000 1.159 169 S HN 0.410 nan 8.310 nan 0.000 0.546 170 T N -0.238 114.354 114.554 0.064 0.000 2.840 170 T HA 0.510 4.860 4.350 -0.000 0.000 0.317 170 T C -2.511 172.277 174.700 0.146 0.000 1.401 170 T CA -0.471 61.681 62.100 0.086 0.000 1.028 170 T CB 1.325 70.224 68.868 0.051 0.000 1.317 170 T HN 0.780 nan 8.240 nan 0.000 0.495 171 Y N 3.682 123.981 120.300 -0.000 0.000 2.354 171 Y HA 0.708 5.259 4.550 0.000 0.000 0.330 171 Y C -1.932 173.967 175.900 -0.000 0.000 1.011 171 Y CA -1.097 57.003 58.100 -0.000 0.000 1.099 171 Y CB 1.009 39.469 38.460 -0.000 0.000 1.179 171 Y HN 0.491 nan 8.280 nan 0.000 0.442 172 L N 5.402 126.325 121.223 -0.499 0.000 2.341 172 L HA 0.382 4.722 4.340 -0.000 0.000 0.278 172 L C -0.552 175.986 176.870 -0.553 0.000 1.005 172 L CA -0.855 53.748 54.840 -0.395 0.000 0.818 172 L CB 1.726 43.669 42.059 -0.193 0.000 1.259 172 L HN 0.748 nan 8.230 nan 0.000 0.418 173 E N 2.295 122.278 120.200 -0.362 0.000 2.299 173 E HA 0.380 4.730 4.350 -0.000 0.000 0.272 173 E C -0.051 176.450 176.600 -0.167 0.000 1.043 173 E CA -0.119 56.125 56.400 -0.260 0.000 0.895 173 E CB 1.072 30.717 29.700 -0.092 0.000 1.011 173 E HN 0.607 nan 8.360 nan 0.000 0.432 174 A N 5.289 128.023 122.820 -0.143 0.000 2.520 174 A HA 0.180 4.500 4.320 -0.000 0.000 0.245 174 A C -0.102 177.451 177.584 -0.052 0.000 1.072 174 A CA -0.247 51.739 52.037 -0.086 0.000 0.761 174 A CB 0.017 18.980 19.000 -0.062 0.000 1.004 174 A HN 0.711 nan 8.150 nan 0.000 0.499 175 L N 2.209 123.406 121.223 -0.044 0.000 2.410 175 L HA 0.395 4.735 4.340 -0.000 0.000 0.273 175 L C 1.503 178.361 176.870 -0.021 0.000 1.152 175 L CA 0.880 55.702 54.840 -0.030 0.000 0.855 175 L CB 0.384 42.425 42.059 -0.029 0.000 1.129 175 L HN 1.198 nan 8.230 nan 0.000 0.463 176 G N 3.156 111.947 108.800 -0.015 0.000 2.153 176 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.252 176 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.252 176 G C 0.629 175.526 174.900 -0.005 0.000 0.994 176 G CA 0.587 45.681 45.100 -0.010 0.000 0.698 176 G HN 0.864 nan 8.290 nan 0.000 0.521 177 I N -2.585 117.983 120.570 -0.004 0.000 3.564 177 I HA 0.458 4.628 4.170 -0.000 0.000 0.294 177 I C 0.780 176.902 176.117 0.009 0.000 1.289 177 I CA 0.294 61.596 61.300 0.003 0.000 1.325 177 I CB 0.089 38.093 38.000 0.006 0.000 1.039 177 I HN 0.067 nan 8.210 nan 0.000 0.474 178 K N 2.037 122.442 120.400 0.008 0.000 2.182 178 K HA 0.207 4.527 4.320 -0.000 0.000 0.262 178 K C 0.859 177.466 176.600 0.011 0.000 0.957 178 K CA -0.332 55.962 56.287 0.012 0.000 0.842 178 K CB 1.545 34.052 32.500 0.013 0.000 1.099 178 K HN 0.257 nan 8.250 nan 0.000 0.438 179 E N 1.745 121.953 120.200 0.013 0.000 2.338 179 E HA -0.104 4.246 4.350 -0.000 0.000 0.197 179 E C 1.210 177.820 176.600 0.017 0.000 1.007 179 E CA 0.854 57.263 56.400 0.015 0.000 0.849 179 E CB -0.001 29.709 29.700 0.016 0.000 0.774 179 E HN 0.808 nan 8.360 nan 0.000 0.506 180 G N 0.667 109.476 108.800 0.015 0.000 2.625 180 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.214 180 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.214 180 G C 1.416 176.325 174.900 0.015 0.000 1.132 180 G CA 0.957 46.066 45.100 0.015 0.000 0.782 180 G HN 0.288 nan 8.290 nan 0.000 0.538 181 T N 0.202 114.764 114.554 0.013 0.000 3.014 181 T HA 0.296 4.646 4.350 -0.000 0.000 0.250 181 T C 0.954 175.661 174.700 0.012 0.000 1.060 181 T CA -0.503 61.603 62.100 0.010 0.000 1.040 181 T CB -0.080 68.790 68.868 0.004 0.000 0.971 181 T HN 0.101 nan 8.240 nan 0.000 0.497 182 I N 3.213 123.793 120.570 0.018 0.000 2.529 182 I HA 0.220 4.390 4.170 -0.000 0.000 0.284 182 I C -2.073 174.073 176.117 0.050 0.000 1.082 182 I CA -2.307 59.009 61.300 0.027 0.000 1.406 182 I CB 0.823 38.842 38.000 0.032 0.000 1.405 182 I HN 0.008 nan 8.210 nan 0.000 0.548 183 P HA -0.066 nan 4.420 nan 0.000 0.266 183 P C -1.940 175.430 177.300 0.116 0.000 1.186 183 P CA -0.678 62.489 63.100 0.112 0.000 0.767 183 P CB -0.050 31.769 31.700 0.199 0.000 0.820 184 P HA -0.148 nan 4.420 nan 0.000 0.214 184 P C 1.328 178.650 177.300 0.036 0.000 1.162 184 P CA 1.441 64.571 63.100 0.049 0.000 0.874 184 P CB 0.048 31.766 31.700 0.030 0.000 0.784 185 E N -1.294 118.925 120.200 0.033 0.000 2.219 185 E HA -0.206 4.144 4.350 -0.000 0.000 0.198 185 E C 1.578 178.021 176.600 -0.263 0.000 0.998 185 E CA 1.143 57.483 56.400 -0.100 0.000 0.818 185 E CB -0.212 29.433 29.700 -0.091 0.000 0.741 185 E HN 0.355 nan 8.360 nan 0.000 0.477 186 Y N -0.989 119.311 120.300 0.000 0.000 2.522 186 Y HA 0.153 4.703 4.550 -0.000 0.000 0.277 186 Y C 2.266 178.167 175.900 0.000 0.000 1.104 186 Y CA 0.006 58.106 58.100 0.000 0.000 1.260 186 Y CB 0.174 38.634 38.460 -0.000 0.000 1.151 186 Y HN -0.159 nan 8.280 nan 0.000 0.539 187 R N 0.771 121.345 120.500 0.124 0.000 2.133 187 R HA -0.226 4.114 4.340 -0.000 0.000 0.247 187 R C 2.064 178.381 176.300 0.028 0.000 1.151 187 R CA 1.733 57.871 56.100 0.064 0.000 0.971 187 R CB -0.134 30.194 30.300 0.046 0.000 0.866 187 R HN 0.274 nan 8.270 nan 0.000 0.447 188 K N 0.176 120.574 120.400 -0.004 0.000 2.015 188 K HA -0.233 4.087 4.320 -0.000 0.000 0.220 188 K C 1.995 178.582 176.600 -0.023 0.000 1.055 188 K CA 1.600 57.869 56.287 -0.030 0.000 0.951 188 K CB -0.315 32.140 32.500 -0.074 0.000 0.725 188 K HN 0.115 nan 8.250 nan 0.000 0.449 189 L N 1.187 122.391 121.223 -0.031 0.000 2.013 189 L HA -0.231 4.109 4.340 -0.000 0.000 0.212 189 L C 2.412 179.290 176.870 0.014 0.000 1.073 189 L CA 1.582 56.415 54.840 -0.010 0.000 0.753 189 L CB -1.041 41.023 42.059 0.007 0.000 0.890 189 L HN 0.373 nan 8.230 nan 0.000 0.432 190 L N -0.858 120.383 121.223 0.031 0.000 2.270 190 L HA -0.251 4.089 4.340 -0.000 0.000 0.217 190 L C 2.086 178.966 176.870 0.017 0.000 1.107 190 L CA 0.983 55.841 54.840 0.030 0.000 0.772 190 L CB -0.037 42.044 42.059 0.036 0.000 0.902 190 L HN 0.441 nan 8.230 nan 0.000 0.439 191 E N -1.079 119.127 120.200 0.010 0.000 3.268 191 E HA 0.018 4.367 4.350 -0.000 0.000 0.447 191 E C 0.917 177.519 176.600 0.002 0.000 0.300 191 E CA -0.350 56.054 56.400 0.006 0.000 2.603 191 E CB 0.358 30.060 29.700 0.003 0.000 2.252 191 E HN 0.038 nan 8.360 nan 0.000 0.437 192 K N -0.813 119.586 120.400 -0.002 0.000 2.554 192 K HA -0.419 3.901 4.320 -0.000 0.000 0.167 192 K C -0.420 176.179 176.600 -0.002 0.000 0.814 192 K CA 2.160 58.444 56.287 -0.004 0.000 0.416 192 K CB -1.502 30.993 32.500 -0.008 0.000 0.752 192 K HN 0.826 nan 8.250 nan 0.000 0.770 193 N N -1.479 117.221 118.700 -0.001 0.000 4.248 193 N HA 0.370 5.110 4.740 -0.000 0.000 0.329 193 N C -0.621 174.889 175.510 -0.000 0.000 2.216 193 N CA 1.662 54.713 53.050 0.001 0.000 2.767 193 N CB -1.571 36.917 38.487 0.001 0.000 0.350 193 N HN 1.056 nan 8.380 nan 0.000 0.559 212 A N 3.926 126.905 122.820 0.265 0.000 1.434 212 A HA -0.326 3.994 4.320 -0.000 0.000 0.361 212 A C 1.672 179.277 177.584 0.035 0.000 4.569 212 A CA 3.555 55.658 52.037 0.110 0.000 0.985 212 A CB -1.219 17.832 19.000 0.085 0.000 0.666 212 A HN 0.749 nan 8.150 nan 0.000 0.527 213 I N -4.136 116.436 120.570 0.003 0.000 4.147 213 I HA 0.316 4.486 4.170 -0.000 0.000 0.329 213 I C 0.181 176.262 176.117 -0.059 0.000 1.424 213 I CA 1.206 62.485 61.300 -0.036 0.000 1.127 213 I CB -0.532 37.435 38.000 -0.055 0.000 1.128 213 I HN 0.217 nan 8.210 nan 0.000 0.417 214 D N 2.399 122.778 120.400 -0.035 0.000 2.333 214 D HA 0.193 4.833 4.640 -0.000 0.000 0.208 214 D C 2.282 178.553 176.300 -0.048 0.000 0.984 214 D CA 0.937 54.909 54.000 -0.048 0.000 0.873 214 D CB 0.500 41.288 40.800 -0.020 0.000 0.935 214 D HN 0.446 nan 8.370 nan 0.000 0.521 215 A N 0.198 122.999 122.820 -0.032 0.000 2.119 215 A HA 0.016 4.336 4.320 -0.000 0.000 0.217 215 A C 1.886 179.442 177.584 -0.046 0.000 1.153 215 A CA 0.601 52.622 52.037 -0.027 0.000 0.692 215 A CB -0.420 18.573 19.000 -0.011 0.000 0.799 215 A HN 0.192 nan 8.150 nan 0.000 0.458 216 L N -0.957 120.219 121.223 -0.080 0.000 2.127 216 L HA -0.076 4.264 4.340 -0.000 0.000 0.203 216 L C 2.762 179.487 176.870 -0.241 0.000 1.080 216 L CA 1.136 55.900 54.840 -0.126 0.000 0.768 216 L CB -0.387 41.591 42.059 -0.136 0.000 0.924 216 L HN 0.276 nan 8.230 nan 0.000 0.444 217 S N -0.460 115.082 115.700 -0.263 0.000 2.370 217 S HA -0.265 4.205 4.470 -0.000 0.000 0.226 217 S C 2.170 176.672 174.600 -0.165 0.000 1.033 217 S CA 1.632 59.634 58.200 -0.329 0.000 1.011 217 S CB -0.440 62.642 63.200 -0.196 0.000 0.852 217 S HN 0.459 nan 8.310 nan 0.000 0.457 218 S N 1.643 117.298 115.700 -0.076 0.000 2.409 218 S HA -0.281 4.189 4.470 -0.000 0.000 0.237 218 S C 1.410 176.036 174.600 0.043 0.000 1.060 218 S CA 1.919 60.113 58.200 -0.009 0.000 1.052 218 S CB -0.678 62.518 63.200 -0.007 0.000 0.871 218 S HN 0.427 nan 8.310 nan 0.000 0.465 219 D N -0.379 120.055 120.400 0.056 0.000 2.264 219 D HA 0.052 4.692 4.640 -0.000 0.000 0.208 219 D C 1.463 177.973 176.300 0.349 0.000 0.966 219 D CA 0.812 54.914 54.000 0.169 0.000 0.864 219 D CB -0.246 40.663 40.800 0.181 0.000 0.933 219 D HN 0.590 nan 8.370 nan 0.000 0.499 220 F N -0.635 119.317 119.950 0.003 0.000 2.092 220 F HA 0.042 4.569 4.527 -0.000 0.000 0.286 220 F C 1.524 177.325 175.800 0.002 0.000 1.116 220 F CA 0.542 58.543 58.000 0.002 0.000 1.185 220 F CB 0.281 39.282 39.000 0.002 0.000 1.034 220 F HN -0.136 nan 8.300 nan 0.000 0.479 221 T N 0.000 114.687 114.554 0.222 0.000 3.816 221 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 221 T CA 0.000 62.169 62.100 0.115 0.000 1.349 221 T CB 0.000 68.923 68.868 0.092 0.000 0.612 221 T HN 0.000 nan 8.240 nan 0.000 0.658