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 3n42_1_A DATA FIRST_RESID 7 DATA SEQUENCE McLLANTTFP cSQPPcTPcc YEKEPEETLR MLEDNVMRPG YYQLLQASLT DATA SEQUENCE cS 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 7 M HA 0.000 nan 4.480 nan 0.000 0.227 7 M C 0.000 176.143 176.300 -0.262 0.000 1.140 7 M CA 0.000 55.194 55.300 -0.176 0.000 0.988 7 M CB 0.000 32.528 32.600 -0.120 0.000 1.302 8 c N 1.644 119.927 118.600 -0.528 0.000 2.486 8 c HA 0.871 5.440 4.570 -0.000 0.000 0.348 8 c C -0.163 173.545 174.090 -0.638 0.000 1.203 8 c CA -0.668 55.273 56.329 -0.646 0.000 1.911 8 c CB 2.255 44.237 42.510 -0.880 0.000 2.340 8 c HN 0.869 nan 8.230 nan 0.000 0.511 9 L N 2.213 123.285 121.223 -0.253 0.000 2.334 9 L HA 0.698 5.037 4.340 -0.000 0.000 0.276 9 L C -0.966 176.080 176.870 0.293 0.000 1.014 9 L CA -0.269 54.586 54.840 0.025 0.000 0.815 9 L CB 1.190 43.260 42.059 0.018 0.000 1.268 9 L HN 0.505 nan 8.230 nan 0.000 0.428 10 L N 5.731 127.148 121.223 0.323 0.000 2.563 10 L HA 0.408 4.748 4.340 -0.000 0.000 0.259 10 L C 0.550 177.494 176.870 0.123 0.000 1.034 10 L CA 0.638 55.622 54.840 0.241 0.000 0.899 10 L CB 0.692 42.869 42.059 0.197 0.000 1.159 10 L HN 1.020 nan 8.230 nan 0.000 0.456 11 A N 4.946 127.817 122.820 0.084 0.000 1.387 11 A HA -0.365 3.954 4.320 -0.000 0.000 0.351 11 A C 0.783 178.396 177.584 0.049 0.000 1.649 11 A CA 2.473 54.541 52.037 0.052 0.000 1.088 11 A CB -1.154 17.866 19.000 0.035 0.000 1.472 11 A HN 0.756 nan 8.150 nan 0.000 0.721 12 N N -2.983 115.747 118.700 0.050 0.000 2.390 12 N HA 0.365 5.105 4.740 -0.000 0.000 0.259 12 N C 0.431 175.972 175.510 0.052 0.000 1.395 12 N CA 0.768 53.844 53.050 0.043 0.000 0.852 12 N CB 1.148 39.652 38.487 0.028 0.000 1.371 12 N HN 0.636 nan 8.380 nan 0.000 0.491 13 T N -0.972 113.631 114.554 0.082 0.000 3.071 13 T HA 0.096 4.446 4.350 -0.000 0.000 0.239 13 T C -0.435 174.338 174.700 0.122 0.000 0.997 13 T CA 1.020 63.177 62.100 0.094 0.000 1.134 13 T CB 0.021 68.938 68.868 0.082 0.000 0.928 13 T HN 0.232 nan 8.240 nan 0.000 0.453 14 T N 2.294 116.952 114.554 0.173 0.000 0.600 14 T HA -0.076 4.274 4.350 -0.000 0.000 0.767 14 T C -0.829 173.984 174.700 0.188 0.000 0.991 14 T CA 0.694 62.863 62.100 0.115 0.000 4.044 14 T CB -2.087 66.801 68.868 0.033 0.000 2.284 14 T HN 0.652 nan 8.240 nan 0.000 0.395 15 F N 1.576 121.529 119.950 0.005 0.000 2.626 15 F HA 0.841 5.368 4.527 -0.000 0.000 0.311 15 F C -2.989 172.813 175.800 0.003 0.000 1.088 15 F CA -3.077 54.925 58.000 0.003 0.000 0.949 15 F CB 1.192 40.193 39.000 0.002 0.000 1.322 15 F HN 0.257 nan 8.300 nan 0.000 0.461 16 P HA 0.104 nan 4.420 nan 0.000 0.271 16 P C 0.467 177.764 177.300 -0.005 0.000 1.226 16 P CA -0.069 63.024 63.100 -0.013 0.000 0.765 16 P CB 1.184 32.915 31.700 0.051 0.000 0.835 17 c N 2.583 121.094 118.600 -0.149 0.000 2.385 17 c HA -0.180 4.390 4.570 -0.000 0.000 0.275 17 c C 2.909 177.034 174.090 0.057 0.000 1.207 17 c CA 2.174 58.444 56.329 -0.098 0.000 1.760 17 c CB -1.903 40.543 42.510 -0.107 0.000 2.051 17 c HN 0.711 nan 8.230 nan 0.000 0.467 18 S N -0.356 115.371 115.700 0.046 0.000 2.481 18 S HA -0.089 4.381 4.470 -0.000 0.000 0.231 18 S C 0.813 175.463 174.600 0.083 0.000 0.996 18 S CA 0.837 59.068 58.200 0.053 0.000 0.942 18 S CB -0.412 62.807 63.200 0.032 0.000 0.768 18 S HN 0.813 nan 8.310 nan 0.000 0.520 19 Q N 2.337 122.219 119.800 0.137 0.000 2.849 19 Q HA 0.389 4.729 4.340 -0.000 0.000 0.289 19 Q C -2.772 173.338 176.000 0.183 0.000 1.012 19 Q CA -2.153 53.728 55.803 0.131 0.000 0.899 19 Q CB 1.487 30.284 28.738 0.099 0.000 1.235 19 Q HN 0.414 nan 8.270 nan 0.000 0.457 20 P HA 0.096 nan 4.420 nan 0.000 0.274 20 P C -2.088 175.084 177.300 -0.214 0.000 1.231 20 P CA -1.253 61.755 63.100 -0.154 0.000 0.790 20 P CB 0.879 32.533 31.700 -0.076 0.000 0.951 21 P HA -0.085 nan 4.420 nan 0.000 0.226 21 P C 1.186 178.405 177.300 -0.136 0.000 1.153 21 P CA 0.859 63.837 63.100 -0.204 0.000 0.777 21 P CB -0.427 31.133 31.700 -0.233 0.000 0.794 22 c N -1.630 116.887 118.600 -0.140 0.000 2.448 22 c HA 0.042 4.612 4.570 -0.000 0.000 0.280 22 c C 1.463 175.523 174.090 -0.050 0.000 1.398 22 c CA 0.234 56.512 56.329 -0.085 0.000 1.774 22 c CB -2.446 40.018 42.510 -0.077 0.000 1.888 22 c HN 0.281 nan 8.230 nan 0.000 0.519 23 T N 1.313 115.841 114.554 -0.043 0.000 2.934 23 T HA 0.423 4.773 4.350 -0.000 0.000 0.306 23 T C -1.586 173.104 174.700 -0.016 0.000 1.042 23 T CA -0.494 61.594 62.100 -0.019 0.000 1.145 23 T CB -0.005 68.858 68.868 -0.010 0.000 0.982 23 T HN 0.572 nan 8.240 nan 0.000 0.544 24 P HA 0.361 nan 4.420 nan 0.000 0.280 24 P C -0.229 177.074 177.300 0.005 0.000 1.272 24 P CA -0.818 62.283 63.100 0.001 0.000 0.819 24 P CB 0.393 32.095 31.700 0.003 0.000 1.122 25 c N 0.029 118.639 118.600 0.018 0.000 4.067 25 c HA -0.134 4.436 4.570 -0.000 0.000 0.305 25 c C 2.155 176.266 174.090 0.034 0.000 1.305 25 c CA 0.016 56.365 56.329 0.033 0.000 2.111 25 c CB -2.685 39.840 42.510 0.025 0.000 1.339 25 c HN 0.682 nan 8.230 nan 0.000 0.668 26 c N -0.561 118.064 118.600 0.041 0.000 2.413 26 c HA -0.178 4.392 4.570 -0.000 0.000 0.277 26 c C 2.308 176.431 174.090 0.055 0.000 1.228 26 c CA 1.954 58.304 56.329 0.034 0.000 1.731 26 c CB -1.067 41.463 42.510 0.035 0.000 2.042 26 c HN 0.871 nan 8.230 nan 0.000 0.468 27 Y N 1.630 121.922 120.300 -0.012 0.000 2.242 27 Y HA -0.120 4.430 4.550 -0.000 0.000 0.291 27 Y C 2.534 178.430 175.900 -0.006 0.000 1.137 27 Y CA 1.656 59.752 58.100 -0.007 0.000 1.181 27 Y CB -0.275 38.184 38.460 -0.002 0.000 0.989 27 Y HN 0.323 nan 8.280 nan 0.000 0.527 28 E N 0.290 120.534 120.200 0.073 0.000 2.072 28 E HA -0.172 4.178 4.350 -0.000 0.000 0.191 28 E C 2.054 178.615 176.600 -0.064 0.000 0.985 28 E CA 0.989 57.394 56.400 0.008 0.000 0.801 28 E CB -0.096 29.637 29.700 0.054 0.000 0.750 28 E HN 0.444 nan 8.360 nan 0.000 0.452 29 K N 0.564 120.933 120.400 -0.053 0.000 2.001 29 K HA -0.065 4.255 4.320 -0.000 0.000 0.208 29 K C 0.597 177.143 176.600 -0.091 0.000 1.048 29 K CA 0.839 57.091 56.287 -0.059 0.000 0.932 29 K CB 0.064 32.540 32.500 -0.041 0.000 0.715 29 K HN -0.035 nan 8.250 nan 0.000 0.437 30 E N -0.475 119.652 120.200 -0.121 0.000 2.642 30 E HA 0.130 4.479 4.350 -0.000 0.000 0.284 30 E C -2.166 174.304 176.600 -0.217 0.000 1.039 30 E CA -1.516 54.800 56.400 -0.140 0.000 0.777 30 E CB 1.660 31.307 29.700 -0.088 0.000 1.473 30 E HN -0.142 nan 8.360 nan 0.000 0.388 31 P HA -0.168 nan 4.420 nan 0.000 0.217 31 P C 1.071 178.233 177.300 -0.230 0.000 1.151 31 P CA 0.921 63.648 63.100 -0.623 0.000 0.828 31 P CB 0.601 31.738 31.700 -0.940 0.000 0.788 32 E N 0.375 120.492 120.200 -0.138 0.000 2.031 32 E HA -0.210 4.140 4.350 -0.000 0.000 0.193 32 E C 2.217 178.805 176.600 -0.020 0.000 0.994 32 E CA 0.998 57.368 56.400 -0.050 0.000 0.800 32 E CB -0.236 29.438 29.700 -0.044 0.000 0.752 32 E HN 0.196 nan 8.360 nan 0.000 0.447 33 E N -0.745 119.435 120.200 -0.033 0.000 2.204 33 E HA -0.129 4.221 4.350 -0.000 0.000 0.194 33 E C 1.760 178.363 176.600 0.005 0.000 0.989 33 E CA 1.274 57.665 56.400 -0.015 0.000 0.824 33 E CB 0.175 29.857 29.700 -0.029 0.000 0.756 33 E HN 0.239 nan 8.360 nan 0.000 0.477 34 T N 0.916 115.476 114.554 0.010 0.000 2.737 34 T HA -0.129 4.221 4.350 -0.000 0.000 0.265 34 T C 1.702 176.458 174.700 0.094 0.000 1.038 34 T CA 0.661 62.795 62.100 0.056 0.000 1.144 34 T CB -0.110 68.814 68.868 0.093 0.000 0.866 34 T HN 0.060 nan 8.240 nan 0.000 0.434 35 L N 0.932 122.223 121.223 0.114 0.000 2.093 35 L HA 0.028 4.368 4.340 -0.000 0.000 0.208 35 L C 2.659 179.583 176.870 0.090 0.000 1.085 35 L CA 1.486 56.398 54.840 0.121 0.000 0.755 35 L CB -0.525 41.614 42.059 0.133 0.000 0.904 35 L HN 0.063 nan 8.230 nan 0.000 0.435 36 R N -1.045 119.493 120.500 0.064 0.000 2.081 36 R HA -0.169 4.171 4.340 -0.000 0.000 0.235 36 R C 2.193 178.533 176.300 0.067 0.000 1.131 36 R CA 1.696 57.828 56.100 0.053 0.000 0.960 36 R CB -0.699 29.621 30.300 0.033 0.000 0.856 36 R HN 0.417 nan 8.270 nan 0.000 0.436 37 M N 0.602 120.247 119.600 0.074 0.000 2.117 37 M HA -0.150 4.330 4.480 -0.000 0.000 0.262 37 M C 2.033 178.414 176.300 0.135 0.000 1.065 37 M CA 1.589 56.950 55.300 0.102 0.000 1.114 37 M CB -0.039 32.613 32.600 0.087 0.000 1.361 37 M HN 0.060 nan 8.290 nan 0.000 0.408 38 L N -0.017 121.287 121.223 0.134 0.000 2.093 38 L HA -0.199 4.141 4.340 -0.000 0.000 0.208 38 L C 2.201 179.216 176.870 0.240 0.000 1.085 38 L CA 1.434 56.391 54.840 0.197 0.000 0.755 38 L CB -0.632 41.526 42.059 0.164 0.000 0.904 38 L HN 0.348 nan 8.230 nan 0.000 0.435 39 E N -0.100 120.179 120.200 0.132 0.000 2.153 39 E HA -0.209 4.140 4.350 -0.000 0.000 0.194 39 E C 1.472 178.096 176.600 0.039 0.000 0.988 39 E CA 1.119 57.557 56.400 0.063 0.000 0.811 39 E CB 0.021 29.748 29.700 0.045 0.000 0.746 39 E HN 0.451 nan 8.360 nan 0.000 0.466 40 D N 0.112 120.551 120.400 0.065 0.000 2.347 40 D HA -0.037 4.603 4.640 -0.000 0.000 0.215 40 D C 0.768 177.099 176.300 0.051 0.000 0.976 40 D CA 0.588 54.618 54.000 0.051 0.000 0.884 40 D CB 0.011 40.850 40.800 0.065 0.000 0.915 40 D HN 0.121 nan 8.370 nan 0.000 0.526 41 N N 0.496 119.251 118.700 0.091 0.000 2.235 41 N HA 0.005 4.745 4.740 -0.000 0.000 0.231 41 N C 1.801 177.363 175.510 0.085 0.000 1.177 41 N CA 0.071 53.185 53.050 0.106 0.000 0.874 41 N CB 1.650 40.226 38.487 0.147 0.000 1.097 41 N HN 0.075 nan 8.380 nan 0.000 0.518 42 V N -1.552 118.288 119.914 -0.123 0.000 2.407 42 V HA -0.118 4.002 4.120 -0.000 0.000 0.248 42 V C 2.117 178.044 176.094 -0.278 0.000 1.055 42 V CA 1.159 63.181 62.300 -0.464 0.000 1.049 42 V CB -0.422 31.116 31.823 -0.475 0.000 0.662 42 V HN 0.145 nan 8.190 nan 0.000 0.455 43 M N -0.334 119.188 119.600 -0.130 0.000 2.492 43 M HA 0.171 4.651 4.480 -0.000 0.000 0.262 43 M C 0.745 177.021 176.300 -0.039 0.000 1.090 43 M CA 0.514 55.769 55.300 -0.077 0.000 1.110 43 M CB -0.868 31.702 32.600 -0.051 0.000 1.407 43 M HN 0.325 nan 8.290 nan 0.000 0.470 44 R N 1.609 122.097 120.500 -0.020 0.000 2.491 44 R HA 0.107 4.447 4.340 -0.000 0.000 0.283 44 R C -1.354 174.965 176.300 0.032 0.000 1.072 44 R CA -1.593 54.509 56.100 0.003 0.000 1.048 44 R CB -0.605 29.694 30.300 -0.001 0.000 0.983 44 R HN 0.072 nan 8.270 nan 0.000 0.450 45 P HA -0.077 nan 4.420 nan 0.000 0.220 45 P C 0.736 178.083 177.300 0.078 0.000 1.148 45 P CA 1.057 64.189 63.100 0.052 0.000 0.803 45 P CB 0.266 31.985 31.700 0.031 0.000 0.782 46 G N -1.357 107.471 108.800 0.046 0.000 3.440 46 G HA2 -0.084 3.876 3.960 -0.000 0.000 0.263 46 G HA3 -0.084 3.876 3.960 -0.000 0.000 0.263 46 G C 0.929 175.844 174.900 0.026 0.000 1.236 46 G CA -0.343 44.777 45.100 0.034 0.000 0.927 46 G HN 0.130 nan 8.290 nan 0.000 0.530 47 Y N 0.556 120.814 120.300 -0.070 0.000 2.145 47 Y HA -0.197 4.353 4.550 -0.000 0.000 0.286 47 Y C 2.082 177.868 175.900 -0.190 0.000 1.145 47 Y CA 1.483 59.482 58.100 -0.169 0.000 1.148 47 Y CB -0.053 38.235 38.460 -0.286 0.000 0.981 47 Y HN 0.295 nan 8.280 nan 0.000 0.507 48 Y N 0.561 120.823 120.300 -0.063 0.000 2.421 48 Y HA -0.177 4.373 4.550 -0.000 0.000 0.292 48 Y C 2.510 178.332 175.900 -0.130 0.000 1.136 48 Y CA 1.548 59.573 58.100 -0.126 0.000 1.255 48 Y CB -0.471 38.001 38.460 0.021 0.000 0.991 48 Y HN 0.285 nan 8.280 nan 0.000 0.552 49 Q N -0.875 118.937 119.800 0.020 0.000 2.123 49 Q HA -0.135 4.204 4.340 -0.000 0.000 0.199 49 Q C 2.114 178.089 176.000 -0.042 0.000 0.966 49 Q CA 1.075 56.879 55.803 0.003 0.000 0.845 49 Q CB -0.206 28.539 28.738 0.011 0.000 0.907 49 Q HN 0.435 nan 8.270 nan 0.000 0.439 50 L N 0.349 121.506 121.223 -0.111 0.000 2.072 50 L HA -0.106 4.234 4.340 -0.000 0.000 0.205 50 L C 2.007 178.777 176.870 -0.167 0.000 1.079 50 L CA 1.199 55.980 54.840 -0.100 0.000 0.752 50 L CB -0.420 41.580 42.059 -0.099 0.000 0.906 50 L HN 0.171 nan 8.230 nan 0.000 0.436 51 L N -0.525 120.485 121.223 -0.356 0.000 2.046 51 L HA -0.233 4.107 4.340 -0.000 0.000 0.208 51 L C 2.582 179.385 176.870 -0.112 0.000 1.077 51 L CA 1.979 56.631 54.840 -0.312 0.000 0.747 51 L CB -0.640 41.128 42.059 -0.485 0.000 0.896 51 L HN 0.515 nan 8.230 nan 0.000 0.432 52 Q N -0.982 118.783 119.800 -0.059 0.000 2.020 52 Q HA -0.227 4.113 4.340 -0.000 0.000 0.202 52 Q C 2.161 178.154 176.000 -0.012 0.000 0.982 52 Q CA 1.905 57.700 55.803 -0.013 0.000 0.838 52 Q CB -0.237 28.506 28.738 0.009 0.000 0.899 52 Q HN 0.649 nan 8.270 nan 0.000 0.423 53 A N -0.144 122.671 122.820 -0.008 0.000 1.930 53 A HA -0.140 4.180 4.320 -0.000 0.000 0.217 53 A C 2.209 179.798 177.584 0.010 0.000 1.175 53 A CA 1.755 53.796 52.037 0.008 0.000 0.627 53 A CB -0.501 18.514 19.000 0.025 0.000 0.815 53 A HN 0.413 nan 8.150 nan 0.000 0.443 54 S N -0.381 115.321 115.700 0.003 0.000 2.406 54 S HA 0.046 4.516 4.470 -0.000 0.000 0.228 54 S C 1.267 175.886 174.600 0.032 0.000 1.020 54 S CA 0.998 59.210 58.200 0.020 0.000 0.965 54 S CB -0.228 62.983 63.200 0.019 0.000 0.798 54 S HN 0.484 nan 8.310 nan 0.000 0.488 55 L N 1.487 122.709 121.223 -0.002 0.000 2.741 55 L HA 0.236 4.576 4.340 -0.000 0.000 0.237 55 L C -0.222 176.641 176.870 -0.012 0.000 1.178 55 L CA 0.027 54.854 54.840 -0.022 0.000 0.973 55 L CB 0.021 42.036 42.059 -0.074 0.000 1.255 55 L HN 0.068 nan 8.230 nan 0.000 0.498 56 T N -0.237 114.320 114.554 0.005 0.000 2.797 56 T HA 0.521 4.871 4.350 -0.000 0.000 0.279 56 T C -0.831 173.878 174.700 0.016 0.000 0.991 56 T CA -0.346 61.758 62.100 0.006 0.000 0.979 56 T CB 2.176 71.047 68.868 0.005 0.000 0.943 56 T HN 0.131 nan 8.240 nan 0.000 0.444 57 c N 2.967 121.576 118.600 0.015 0.000 3.279 57 c HA 0.654 5.224 4.570 -0.000 0.000 0.386 57 c C -0.357 173.742 174.090 0.014 0.000 1.081 57 c CA -0.606 55.733 56.329 0.018 0.000 1.192 57 c CB 0.629 43.156 42.510 0.029 0.000 1.552 57 c HN 1.082 nan 8.230 nan 0.000 0.559 58 S N 0.000 115.707 115.700 0.012 0.000 2.498 58 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 58 S CA 0.000 58.206 58.200 0.009 0.000 1.107 58 S CB 0.000 63.204 63.200 0.007 0.000 0.593 58 S HN 0.000 nan 8.310 nan 0.000 0.517