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 1ncs_1_A DATA FIRST_RESID 14 DATA SEQUENCE TLPRGSIDKY VKEMPDKTFE CLFPGCTKTF KRRYNIRSHI QTHLEDR 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 14 T HA 0.000 4.354 4.350 0.007 0.000 0.228 14 T C 0.000 174.704 174.700 0.007 0.000 1.109 14 T CA 0.000 62.104 62.100 0.006 0.000 1.349 14 T CB 0.000 68.871 68.868 0.005 0.000 0.612 15 L N 2.709 123.937 121.223 0.008 0.000 2.740 15 L HA 0.205 4.550 4.340 0.008 0.000 0.250 15 L C -2.650 174.226 176.870 0.010 0.000 0.997 15 L CA -0.576 54.268 54.840 0.008 0.000 0.968 15 L CB 2.004 44.066 42.059 0.005 0.000 1.248 15 L HN -0.517 7.719 8.230 0.009 0.000 0.476 16 P HA 0.285 4.717 4.420 0.019 0.000 0.281 16 P C -1.017 176.294 177.300 0.019 0.000 1.286 16 P CA -0.211 62.901 63.100 0.019 0.000 0.772 16 P CB 0.366 32.080 31.700 0.025 0.000 0.862 17 R N 2.704 123.215 120.500 0.018 0.000 2.410 17 R HA 0.098 4.452 4.340 0.023 0.000 0.288 17 R C -0.311 175.997 176.300 0.014 0.000 1.023 17 R CA 0.227 56.338 56.100 0.017 0.000 1.161 17 R CB 0.953 31.260 30.300 0.011 0.000 1.390 17 R HN 0.509 8.789 8.270 0.017 0.000 0.703 18 G N -0.797 108.012 108.800 0.015 0.000 4.213 18 G HA2 0.156 4.115 3.960 -0.002 0.000 0.274 18 G HA3 0.156 4.113 3.960 -0.005 0.000 0.274 18 G C -1.190 173.709 174.900 -0.002 0.000 1.033 18 G CA 0.547 45.647 45.100 0.001 0.000 0.822 18 G HN -0.355 7.949 8.290 0.023 0.000 0.432 19 S N -0.613 115.104 115.700 0.029 0.000 2.564 19 S HA 0.299 4.770 4.470 0.002 0.000 0.231 19 S C 2.080 176.742 174.600 0.102 0.000 1.067 19 S CA -0.734 57.500 58.200 0.056 0.000 0.908 19 S CB 0.633 63.897 63.200 0.107 0.000 0.809 19 S HN -0.387 7.947 8.310 0.039 0.000 0.491 20 I N 1.649 122.275 120.570 0.095 0.000 2.394 20 I HA -0.190 4.079 4.170 0.165 0.000 0.251 20 I C 0.300 176.481 176.117 0.106 0.000 1.136 20 I CA 1.712 63.082 61.300 0.118 0.000 1.425 20 I CB -1.555 36.496 38.000 0.084 0.000 1.079 20 I HN -0.018 8.235 8.210 0.071 0.000 0.425 21 D N -2.435 117.999 120.400 0.056 0.000 2.342 21 D HA 0.124 4.811 4.640 0.078 0.000 0.221 21 D C 0.293 176.578 176.300 -0.024 0.000 1.101 21 D CA 0.806 54.830 54.000 0.040 0.000 0.837 21 D CB -1.158 39.657 40.800 0.025 0.000 0.938 21 D HN 0.194 8.567 8.370 0.039 0.020 0.508 22 K N -1.204 119.143 120.400 -0.089 0.000 2.358 22 K HA 0.078 4.245 4.320 -0.255 0.000 0.197 22 K C -0.587 175.659 176.600 -0.591 0.000 1.025 22 K CA -0.332 55.752 56.287 -0.337 0.000 1.104 22 K CB 1.087 33.320 32.500 -0.445 0.000 0.855 22 K HN -0.390 7.635 8.250 -0.023 0.210 0.531 23 Y N -2.000 118.340 120.300 0.066 0.000 2.624 23 Y HA 0.138 4.725 4.550 0.062 0.000 0.302 23 Y C -2.188 173.801 175.900 0.149 0.000 0.939 23 Y CA -1.139 57.014 58.100 0.089 0.000 1.116 23 Y CB 0.902 39.421 38.460 0.099 0.000 1.173 23 Y HN -0.803 7.469 8.280 0.083 0.059 0.631 24 V N -0.186 119.870 119.914 0.237 0.000 2.612 24 V HA 0.090 4.423 4.120 0.354 0.000 0.301 24 V C -1.615 174.579 176.094 0.167 0.000 1.059 24 V CA -0.518 61.948 62.300 0.276 0.000 0.886 24 V CB 3.239 35.241 31.823 0.298 0.000 1.007 24 V HN -0.329 7.944 8.190 0.139 0.000 0.426 25 K N 7.859 128.345 120.400 0.144 0.000 2.360 25 K HA 0.165 4.468 4.320 -0.030 0.000 0.235 25 K C -1.143 175.280 176.600 -0.295 0.000 1.077 25 K CA -1.558 54.715 56.287 -0.022 0.000 1.035 25 K CB 0.497 33.013 32.500 0.027 0.000 1.623 25 K HN 0.015 8.320 8.250 0.256 0.098 0.462 26 E N 7.458 127.366 120.200 -0.486 0.000 2.265 26 E HA -0.144 2.882 4.350 -2.206 0.000 0.272 26 E C -0.652 175.640 176.600 -0.513 0.000 1.067 26 E CA 0.307 56.092 56.400 -1.025 0.000 0.900 26 E CB 0.289 29.600 29.700 -0.648 0.000 1.017 26 E HN 0.166 8.372 8.360 -0.258 0.000 0.431 27 M N 7.523 126.844 119.600 -0.465 0.000 2.363 27 M HA 0.389 4.774 4.480 -0.159 0.000 0.343 27 M C -0.860 175.363 176.300 -0.128 0.000 1.165 27 M CA -2.890 52.291 55.300 -0.199 0.000 1.046 27 M CB 0.814 33.342 32.600 -0.119 0.000 1.648 27 M HN -0.094 7.706 8.290 -0.651 0.099 0.452 28 P HA 0.050 4.454 4.420 -0.026 0.000 0.237 28 P C -1.320 175.973 177.300 -0.012 0.000 1.178 28 P CA 1.032 64.112 63.100 -0.033 0.000 0.766 28 P CB -0.468 31.217 31.700 -0.026 0.000 0.876 29 D N -4.504 115.887 120.400 -0.015 0.000 2.325 29 D HA -0.092 4.551 4.640 0.006 0.000 0.234 29 D C -0.926 175.387 176.300 0.022 0.000 1.122 29 D CA -0.865 53.137 54.000 0.003 0.000 0.850 29 D CB -1.324 39.475 40.800 -0.001 0.000 0.921 29 D HN -0.229 8.040 8.370 -0.032 0.082 0.513 30 K N -3.484 116.936 120.400 0.033 0.000 3.241 30 K HA -0.433 3.951 4.320 0.107 0.000 0.270 30 K C -1.887 174.781 176.600 0.112 0.000 1.118 30 K CA 0.777 57.112 56.287 0.079 0.000 0.792 30 K CB -2.252 30.287 32.500 0.065 0.000 1.283 30 K HN -0.282 7.864 8.250 0.015 0.113 0.480 31 T N -1.759 112.855 114.554 0.099 0.000 2.716 31 T HA 0.688 5.289 4.350 0.210 -0.125 0.286 31 T C -1.470 173.340 174.700 0.183 0.000 1.052 31 T CA -1.286 60.903 62.100 0.149 0.000 1.024 31 T CB 3.395 72.297 68.868 0.057 0.000 1.349 31 T HN -0.591 7.680 8.240 0.020 -0.019 0.525 32 F N -1.108 118.916 119.950 0.124 0.000 2.650 32 F HA 0.275 5.097 4.527 0.144 -0.209 0.310 32 F C -1.604 174.318 175.800 0.204 0.000 1.112 32 F CA -0.116 58.002 58.000 0.196 0.000 0.986 32 F CB 5.420 44.611 39.000 0.318 0.000 1.285 32 F HN -0.081 8.388 8.300 0.282 0.000 0.440 33 E N 3.892 124.284 120.200 0.320 0.000 2.402 33 E HA 0.262 4.736 4.350 0.206 0.000 0.244 33 E C -1.327 175.465 176.600 0.320 0.000 0.945 33 E CA -1.059 55.486 56.400 0.242 0.000 0.774 33 E CB 2.407 32.178 29.700 0.119 0.000 1.296 33 E HN 0.128 8.519 8.360 0.233 0.109 0.414 34 C N 8.118 127.673 119.300 0.426 0.000 2.638 34 C HA -0.164 4.716 4.460 0.449 -0.150 0.400 34 C C 0.437 175.632 174.990 0.341 0.000 1.421 34 C CA 0.788 60.073 59.018 0.444 0.000 1.492 34 C CB -1.754 26.316 27.740 0.550 0.000 2.372 34 C HN 0.076 8.579 8.230 0.454 0.000 0.618 35 L N 8.280 129.712 121.223 0.349 0.000 2.645 35 L HA 0.031 4.511 4.340 0.233 0.000 0.235 35 L C -0.058 176.973 176.870 0.269 0.000 1.150 35 L CA -0.845 54.191 54.840 0.327 0.000 0.911 35 L CB -1.069 41.201 42.059 0.352 0.000 1.077 35 L HN -0.470 7.863 8.230 0.377 0.123 0.438 36 F N 1.716 121.609 119.950 -0.095 0.000 2.563 36 F HA -0.004 3.501 4.527 -1.702 0.000 0.363 36 F C -1.256 174.339 175.800 -0.342 0.000 1.123 36 F CA -2.392 55.188 58.000 -0.700 0.000 1.307 36 F CB 1.268 39.766 39.000 -0.837 0.000 1.115 36 F HN -0.975 7.409 8.300 0.319 0.107 0.592 37 P HA 0.023 4.357 4.420 -0.142 0.000 0.276 37 P C -0.877 176.470 177.300 0.078 0.000 1.253 37 P CA 0.209 63.097 63.100 -0.353 0.000 0.766 37 P CB -0.127 31.273 31.700 -0.499 0.000 0.845 38 G N 2.091 110.999 108.800 0.180 0.000 2.254 38 G HA2 -0.288 3.758 3.960 0.144 0.000 0.225 38 G HA3 -0.288 3.850 3.960 0.297 0.000 0.225 38 G C -0.216 174.848 174.900 0.274 0.000 1.003 38 G CA -0.314 44.928 45.100 0.237 0.000 0.622 38 G HN 0.203 8.559 8.290 0.110 0.000 0.507 39 C N 1.228 120.774 119.300 0.410 0.000 2.580 39 C HA 0.320 4.930 4.460 0.251 0.000 0.371 39 C C -0.855 174.256 174.990 0.203 0.000 1.308 39 C CA -0.234 58.989 59.018 0.341 0.000 2.428 39 C CB 0.434 28.502 27.740 0.547 0.000 2.529 39 C HN -0.366 8.100 8.230 0.545 0.092 0.657 40 T N 2.805 117.442 114.554 0.138 0.000 4.381 40 T HA 0.082 4.473 4.350 0.068 0.000 0.309 40 T C -1.780 172.905 174.700 -0.025 0.000 0.912 40 T CA -0.097 62.038 62.100 0.058 0.000 0.976 40 T CB -0.209 68.682 68.868 0.038 0.000 1.051 40 T HN 0.077 8.405 8.240 0.147 0.000 0.447 41 K N 4.227 124.587 120.400 -0.067 0.000 2.270 41 K HA 0.327 4.471 4.320 -0.294 0.000 0.255 41 K C -1.872 174.347 176.600 -0.636 0.000 0.936 41 K CA -0.709 55.371 56.287 -0.344 0.000 0.809 41 K CB 1.859 34.128 32.500 -0.386 0.000 1.131 41 K HN -0.558 7.719 8.250 0.044 0.000 0.427 42 T N 2.059 116.189 114.554 -0.705 0.000 2.856 42 T HA 0.371 4.565 4.350 -0.388 -0.076 0.283 42 T C -1.098 173.118 174.700 -0.807 0.000 1.008 42 T CA -1.749 60.008 62.100 -0.571 0.000 0.997 42 T CB 1.944 70.710 68.868 -0.170 0.000 0.992 42 T HN 0.061 7.973 8.240 -0.547 0.000 0.454 43 F N 1.739 121.733 119.950 0.073 0.000 2.846 43 F HA 0.431 4.952 4.527 -0.011 0.000 0.388 43 F C -1.093 174.785 175.800 0.131 0.000 1.259 43 F CA -2.092 55.925 58.000 0.028 0.000 1.118 43 F CB 2.157 41.096 39.000 -0.103 0.000 1.512 43 F HN -0.350 8.125 8.300 0.464 0.104 0.502 44 K N -3.458 117.132 120.400 0.317 0.000 2.331 44 K HA 0.185 4.809 4.320 0.324 -0.109 0.238 44 K C -0.868 175.938 176.600 0.343 0.000 1.058 44 K CA -2.258 54.199 56.287 0.284 0.000 0.871 44 K CB 3.141 35.720 32.500 0.132 0.000 1.292 44 K HN -0.113 8.287 8.250 0.250 0.000 0.470 45 R N 1.921 122.614 120.500 0.321 0.000 2.936 45 R HA -0.362 4.406 4.340 0.714 0.000 0.361 45 R C -0.291 176.041 176.300 0.053 0.000 0.873 45 R CA 1.766 58.069 56.100 0.337 0.000 1.041 45 R CB -1.335 29.085 30.300 0.201 0.000 0.924 45 R HN 0.212 8.535 8.270 0.238 0.089 0.401 46 R N 2.474 122.878 120.500 -0.161 0.000 2.765 46 R HA 0.060 3.983 4.340 -0.695 0.000 0.277 46 R C -1.389 174.547 176.300 -0.606 0.000 1.028 46 R CA -0.753 55.026 56.100 -0.534 0.000 0.860 46 R CB 2.987 33.006 30.300 -0.468 0.000 1.270 46 R HN -0.357 7.790 8.270 -0.206 0.000 0.484 47 Y N -2.254 117.904 120.300 -0.236 0.000 2.801 47 Y HA 0.275 4.636 4.550 -0.315 0.000 0.318 47 Y C -0.462 175.290 175.900 -0.246 0.000 1.073 47 Y CA -1.664 56.293 58.100 -0.239 0.000 1.360 47 Y CB -1.506 36.886 38.460 -0.113 0.000 1.220 47 Y HN 0.399 7.553 8.280 -1.876 0.000 0.536 48 N N 0.671 119.156 118.700 -0.358 0.000 2.432 48 N HA -0.065 4.582 4.740 -0.153 0.000 0.174 48 N C 1.285 176.570 175.510 -0.374 0.000 1.037 48 N CA 2.434 55.319 53.050 -0.275 0.000 0.892 48 N CB 1.199 39.535 38.487 -0.252 0.000 1.049 48 N HN -0.200 7.789 8.380 -0.510 0.085 0.442 49 I N -1.895 118.242 120.570 -0.722 0.000 2.394 49 I HA -0.316 3.230 4.170 -1.039 0.000 0.251 49 I C 0.805 176.680 176.117 -0.404 0.000 1.136 49 I CA 2.733 63.386 61.300 -1.079 0.000 1.425 49 I CB -0.621 36.030 38.000 -2.249 0.000 1.079 49 I HN -0.147 7.581 8.210 -0.804 0.000 0.425 50 R N -1.756 118.575 120.500 -0.281 0.000 2.083 50 R HA -0.373 3.966 4.340 -0.002 0.000 0.237 50 R C 2.293 178.590 176.300 -0.005 0.000 1.137 50 R CA 3.053 59.114 56.100 -0.064 0.000 0.951 50 R CB -1.305 28.979 30.300 -0.026 0.000 0.851 50 R HN 0.137 8.164 8.270 -0.371 0.020 0.434 51 S N -0.386 115.296 115.700 -0.030 0.000 2.423 51 S HA -0.251 4.405 4.470 0.007 -0.181 0.231 51 S C 1.135 175.746 174.600 0.019 0.000 1.014 51 S CA 2.949 61.148 58.200 -0.003 0.000 0.965 51 S CB -0.472 62.720 63.200 -0.013 0.000 0.785 51 S HN -0.353 7.912 8.310 -0.074 0.000 0.495 52 H N 1.958 120.966 119.070 -0.104 0.000 2.423 52 H HA -0.180 4.338 4.556 -0.064 0.000 0.297 52 H C 2.183 177.527 175.328 0.027 0.000 1.075 52 H CA 3.188 59.196 56.048 -0.067 0.000 1.342 52 H CB -0.030 29.666 29.762 -0.109 0.000 1.395 52 H HN -0.618 7.523 8.280 0.029 0.156 0.530 53 I N -2.382 118.272 120.570 0.140 0.000 2.756 53 I HA -0.333 4.013 4.170 0.293 0.000 0.262 53 I C 1.141 177.297 176.117 0.066 0.000 1.225 53 I CA 2.243 63.644 61.300 0.168 0.000 1.472 53 I CB -1.062 37.064 38.000 0.210 0.000 1.094 53 I HN -0.184 8.006 8.210 0.188 0.133 0.454 54 Q N 0.395 120.201 119.800 0.009 0.000 2.020 54 Q HA -0.253 4.105 4.340 0.031 0.000 0.198 54 Q C 2.122 178.094 176.000 -0.047 0.000 0.974 54 Q CA 3.354 59.157 55.803 -0.000 0.000 0.829 54 Q CB -0.281 28.454 28.738 -0.005 0.000 0.894 54 Q HN -0.255 7.821 8.270 0.005 0.198 0.433 55 T N -0.465 114.017 114.554 -0.120 0.000 2.897 55 T HA -0.332 3.950 4.350 -0.112 0.000 0.271 55 T C 2.188 176.749 174.700 -0.232 0.000 1.084 55 T CA 3.972 65.970 62.100 -0.171 0.000 1.123 55 T CB -0.393 68.343 68.868 -0.220 0.000 0.865 55 T HN -0.644 7.519 8.240 -0.127 0.000 0.496 56 H N 1.287 120.141 119.070 -0.359 0.000 2.267 56 H HA -0.192 3.989 4.556 -0.626 0.000 0.297 56 H C 1.143 176.318 175.328 -0.256 0.000 1.080 56 H CA 3.588 59.337 56.048 -0.500 0.000 1.278 56 H CB 0.300 29.698 29.762 -0.606 0.000 1.365 56 H HN -0.732 7.348 8.280 -0.210 0.074 0.489 57 L N -2.889 118.374 121.223 0.068 0.000 2.928 57 L HA 0.275 4.684 4.340 0.115 0.000 0.246 57 L C -0.342 176.556 176.870 0.046 0.000 1.239 57 L CA 0.169 55.069 54.840 0.100 0.000 1.035 57 L CB -1.177 40.978 42.059 0.160 0.000 1.360 57 L HN -0.427 7.853 8.230 0.083 0.000 0.529 58 E N 0.627 120.828 120.200 0.002 0.000 2.099 58 E HA -0.116 4.239 4.350 0.008 0.000 0.191 58 E C 0.472 177.067 176.600 -0.008 0.000 0.962 58 E CA 1.921 58.317 56.400 -0.006 0.000 0.826 58 E CB 0.974 30.656 29.700 -0.029 0.000 0.788 58 E HN -0.381 7.760 8.360 -0.029 0.202 0.461 59 D N -3.817 116.569 120.400 -0.023 0.000 2.119 59 D HA 0.098 4.736 4.640 -0.004 0.000 0.311 59 D C 0.529 176.818 176.300 -0.019 0.000 1.155 59 D CA 0.300 54.289 54.000 -0.017 0.000 1.036 59 D CB 1.327 42.112 40.800 -0.024 0.000 1.855 59 D HN -0.494 7.851 8.370 -0.042 0.000 0.523 60 R N 0.000 120.472 120.500 -0.046 0.000 0.000 60 R HA 0.000 4.318 4.340 -0.037 0.000 0.000 60 R CA 0.000 56.071 56.100 -0.048 0.000 0.000 60 R CB 0.000 30.235 30.300 -0.108 0.000 0.000 60 R HN 0.000 8.229 8.270 -0.068 0.000 0.000