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 3hay_1_C DATA FIRST_RESID 3 DATA SEQUENCE FRIRKCPKCG RYTLKEVCPV CGEKTKVAHP PRFSPEDPYG EYRRRWKREV DATA SEQUENCE LGI 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 F HA 0.000 nan 4.527 nan 0.000 0.279 3 F C 0.000 175.843 175.800 0.072 0.000 0.967 3 F CA 0.000 58.017 58.000 0.028 0.000 1.383 3 F CB 0.000 39.026 39.000 0.044 0.000 1.145 4 R N 0.657 121.328 120.500 0.285 0.000 2.635 4 R HA 0.434 4.775 4.340 0.002 0.000 0.241 4 R C -0.289 176.118 176.300 0.177 0.000 0.941 4 R CA -0.149 56.062 56.100 0.184 0.000 1.014 4 R CB 0.819 31.185 30.300 0.110 0.000 1.517 4 R HN 0.526 nan 8.270 nan 0.000 0.594 5 I N 3.638 124.339 120.570 0.218 0.000 2.578 5 I HA 0.087 4.258 4.170 0.002 0.000 0.286 5 I C 0.239 176.439 176.117 0.137 0.000 1.126 5 I CA 0.305 61.692 61.300 0.145 0.000 1.380 5 I CB 0.308 38.352 38.000 0.073 0.000 1.408 5 I HN 0.106 nan 8.210 nan 0.000 0.532 6 R N 5.863 126.448 120.500 0.142 0.000 2.856 6 R HA 0.711 5.052 4.340 0.002 0.000 0.258 6 R C -0.615 175.764 176.300 0.131 0.000 1.066 6 R CA -1.088 55.081 56.100 0.115 0.000 1.045 6 R CB 2.148 32.496 30.300 0.080 0.000 1.178 6 R HN 0.448 nan 8.270 nan 0.000 0.499 7 K N 0.250 120.664 120.400 0.022 0.000 2.527 7 K HA 0.253 4.574 4.320 0.002 0.000 0.260 7 K C -1.465 175.069 176.600 -0.111 0.000 0.937 7 K CA -0.630 55.580 56.287 -0.129 0.000 0.826 7 K CB 2.302 34.669 32.500 -0.223 0.000 1.359 7 K HN 0.607 nan 8.250 nan 0.000 0.434 8 C N 3.969 123.178 119.300 -0.150 0.000 2.527 8 C HA 0.450 4.911 4.460 0.002 0.000 0.396 8 C C -1.683 173.250 174.990 -0.096 0.000 1.289 8 C CA -1.498 57.461 59.018 -0.097 0.000 2.047 8 C CB 0.014 27.699 27.740 -0.091 0.000 2.568 8 C HN 0.556 nan 8.230 nan 0.000 0.573 9 P HA 0.205 nan 4.420 nan 0.000 0.236 9 P C -0.059 177.217 177.300 -0.040 0.000 1.749 9 P CA 0.498 63.571 63.100 -0.046 0.000 0.994 9 P CB -0.113 31.572 31.700 -0.024 0.000 1.599 10 K N -0.653 119.717 120.400 -0.050 0.000 3.019 10 K HA 0.016 4.337 4.320 0.002 0.000 0.192 10 K C 1.328 177.902 176.600 -0.045 0.000 1.680 10 K CA 0.553 56.816 56.287 -0.039 0.000 1.375 10 K CB -0.174 32.309 32.500 -0.030 0.000 1.968 10 K HN 0.224 nan 8.250 nan 0.000 0.624 11 C N -1.008 118.257 119.300 -0.058 0.000 2.464 11 C HA 0.613 5.074 4.460 0.002 0.000 0.348 11 C C 1.312 176.254 174.990 -0.081 0.000 1.367 11 C CA 0.570 59.554 59.018 -0.057 0.000 2.012 11 C CB 0.386 28.097 27.740 -0.048 0.000 2.434 11 C HN 0.624 nan 8.230 nan 0.000 0.536 12 G N 0.983 109.707 108.800 -0.126 0.000 2.226 12 G HA2 -0.029 3.932 3.960 0.002 0.000 0.176 12 G HA3 -0.029 3.932 3.960 0.002 0.000 0.176 12 G C -0.433 174.313 174.900 -0.256 0.000 1.042 12 G CA 0.063 45.047 45.100 -0.194 0.000 0.732 12 G HN 0.816 nan 8.290 nan 0.000 0.494 13 R N -0.032 120.323 120.500 -0.242 0.000 2.445 13 R HA 0.704 5.045 4.340 0.002 0.000 0.308 13 R C -0.465 175.694 176.300 -0.234 0.000 0.961 13 R CA -0.914 55.077 56.100 -0.181 0.000 0.862 13 R CB 0.487 30.746 30.300 -0.069 0.000 1.144 13 R HN 0.184 nan 8.270 nan 0.000 0.447 14 Y N 2.058 122.353 120.300 -0.008 0.000 2.304 14 Y HA 0.465 5.016 4.550 0.001 0.000 0.328 14 Y C 1.049 176.949 175.900 -0.000 0.000 1.123 14 Y CA 0.300 58.395 58.100 -0.008 0.000 1.218 14 Y CB 1.981 40.434 38.460 -0.013 0.000 1.207 14 Y HN 0.649 nan 8.280 nan 0.000 0.495 15 T N 1.633 116.284 114.554 0.161 0.000 2.626 15 T HA 0.477 4.829 4.350 0.002 0.000 0.299 15 T C -0.072 174.682 174.700 0.089 0.000 1.181 15 T CA -0.576 61.582 62.100 0.097 0.000 1.053 15 T CB 0.650 69.552 68.868 0.056 0.000 1.566 15 T HN 0.603 nan 8.240 nan 0.000 0.486 16 L N -0.227 121.035 121.223 0.064 0.000 2.840 16 L HA 0.439 4.780 4.340 0.002 0.000 0.249 16 L C 1.137 178.037 176.870 0.050 0.000 1.119 16 L CA -0.453 54.424 54.840 0.060 0.000 0.930 16 L CB 0.049 42.139 42.059 0.051 0.000 1.295 16 L HN 0.301 nan 8.230 nan 0.000 0.534 17 K N 1.016 121.441 120.400 0.041 0.000 2.233 17 K HA 0.096 4.417 4.320 0.002 0.000 0.239 17 K C 0.752 177.371 176.600 0.032 0.000 1.064 17 K CA 0.059 56.365 56.287 0.032 0.000 0.884 17 K CB 0.836 33.351 32.500 0.025 0.000 1.166 17 K HN 0.034 nan 8.250 nan 0.000 0.512 18 E N 0.178 120.393 120.200 0.025 0.000 2.127 18 E HA -0.022 4.329 4.350 0.002 0.000 0.191 18 E C 0.419 177.029 176.600 0.016 0.000 0.964 18 E CA 0.329 56.742 56.400 0.023 0.000 0.832 18 E CB 0.378 30.090 29.700 0.021 0.000 0.790 18 E HN 0.375 nan 8.360 nan 0.000 0.465 19 V N -0.082 119.840 119.914 0.014 0.000 2.644 19 V HA 0.213 4.334 4.120 0.002 0.000 0.295 19 V C 0.355 176.454 176.094 0.007 0.000 1.053 19 V CA -1.459 60.846 62.300 0.009 0.000 0.987 19 V CB 1.226 33.054 31.823 0.008 0.000 1.006 19 V HN 0.161 nan 8.190 nan 0.000 0.472 20 C N 7.674 126.974 119.300 0.002 0.000 2.662 20 C HA 0.315 4.776 4.460 0.002 0.000 0.402 20 C C -0.151 174.840 174.990 0.001 0.000 1.397 20 C CA -0.620 58.397 59.018 -0.002 0.000 1.575 20 C CB -0.234 27.500 27.740 -0.011 0.000 2.406 20 C HN 0.928 nan 8.230 nan 0.000 0.609 21 P HA -0.031 nan 4.420 nan 0.000 0.242 21 P C 0.969 178.271 177.300 0.004 0.000 1.197 21 P CA 0.983 64.088 63.100 0.007 0.000 0.765 21 P CB 0.106 31.813 31.700 0.012 0.000 0.936 22 V N 0.447 120.361 119.914 0.000 0.000 3.149 22 V HA -0.064 4.057 4.120 0.002 0.000 0.217 22 V C 2.990 179.082 176.094 -0.004 0.000 1.152 22 V CA 1.218 63.516 62.300 -0.002 0.000 1.286 22 V CB -1.416 30.404 31.823 -0.005 0.000 1.179 22 V HN 0.200 nan 8.190 nan 0.000 0.509 23 C N 1.263 120.558 119.300 -0.009 0.000 2.457 23 C HA 0.450 4.911 4.460 0.002 0.000 0.278 23 C C 1.904 176.890 174.990 -0.006 0.000 1.309 23 C CA 0.414 59.427 59.018 -0.009 0.000 1.735 23 C CB -0.653 27.079 27.740 -0.014 0.000 1.992 23 C HN 1.483 nan 8.230 nan 0.000 0.493 24 G N 0.656 109.452 108.800 -0.006 0.000 2.151 24 G HA2 -0.071 3.890 3.960 0.002 0.000 0.156 24 G HA3 -0.071 3.890 3.960 0.002 0.000 0.156 24 G C -0.395 174.503 174.900 -0.003 0.000 1.017 24 G CA 0.269 45.367 45.100 -0.003 0.000 0.686 24 G HN 0.790 nan 8.290 nan 0.000 0.503 25 E N 0.566 120.762 120.200 -0.006 0.000 2.292 25 E HA 0.641 4.992 4.350 0.002 0.000 0.258 25 E C 0.570 177.168 176.600 -0.004 0.000 1.115 25 E CA -0.780 55.616 56.400 -0.006 0.000 0.929 25 E CB 0.533 30.226 29.700 -0.012 0.000 1.161 25 E HN 0.125 nan 8.360 nan 0.000 0.453 26 K N 1.142 121.541 120.400 -0.001 0.000 2.322 26 K HA 0.168 4.489 4.320 0.002 0.000 0.283 26 K C -0.242 176.358 176.600 0.000 0.000 1.042 26 K CA -0.286 56.002 56.287 0.002 0.000 0.958 26 K CB 0.497 33.000 32.500 0.005 0.000 0.984 26 K HN 0.649 nan 8.250 nan 0.000 0.473 27 T N 0.135 114.692 114.554 0.004 0.000 2.907 27 T HA 0.488 4.839 4.350 0.002 0.000 0.284 27 T C -0.178 174.529 174.700 0.012 0.000 1.004 27 T CA -0.828 61.275 62.100 0.004 0.000 1.063 27 T CB 1.343 70.218 68.868 0.010 0.000 0.992 27 T HN 0.405 nan 8.240 nan 0.000 0.483 28 K N 1.429 121.834 120.400 0.008 0.000 2.395 28 K HA 0.621 4.942 4.320 0.002 0.000 0.247 28 K C -0.775 175.839 176.600 0.024 0.000 0.973 28 K CA -1.102 55.194 56.287 0.016 0.000 0.828 28 K CB 2.422 34.928 32.500 0.009 0.000 1.272 28 K HN 0.436 nan 8.250 nan 0.000 0.439 29 V N 2.298 122.231 119.914 0.032 0.000 2.655 29 V HA -0.041 4.080 4.120 0.002 0.000 0.300 29 V C 1.132 177.236 176.094 0.017 0.000 1.044 29 V CA 0.614 62.941 62.300 0.045 0.000 1.095 29 V CB 1.007 32.858 31.823 0.046 0.000 0.952 29 V HN 1.050 nan 8.190 nan 0.000 0.485 30 A N 4.197 127.022 122.820 0.009 0.000 1.898 30 A HA -0.022 4.299 4.320 0.002 0.000 0.214 30 A C 1.090 178.613 177.584 -0.103 0.000 1.183 30 A CA 0.532 52.549 52.037 -0.032 0.000 0.622 30 A CB -0.410 18.596 19.000 0.010 0.000 0.824 30 A HN 0.865 nan 8.150 nan 0.000 0.444 31 H N 1.276 120.313 119.070 -0.054 0.000 3.107 31 H HA 0.163 4.720 4.556 0.001 0.000 0.301 31 H C -2.095 173.140 175.328 -0.155 0.000 0.981 31 H CA -1.053 54.910 56.048 -0.142 0.000 1.443 31 H CB -0.164 29.386 29.762 -0.352 0.000 1.479 31 H HN 0.273 nan 8.280 nan 0.000 0.564 32 P HA 0.038 nan 4.420 nan 0.000 0.269 32 P C -2.074 175.220 177.300 -0.011 0.000 1.215 32 P CA -0.980 62.121 63.100 0.002 0.000 0.780 32 P CB -0.178 31.529 31.700 0.011 0.000 0.898 33 P HA 0.020 nan 4.420 nan 0.000 0.265 33 P C -0.010 177.340 177.300 0.084 0.000 1.187 33 P CA 0.173 63.295 63.100 0.038 0.000 0.766 33 P CB 0.602 32.353 31.700 0.084 0.000 0.820 34 R N 2.225 122.771 120.500 0.076 0.000 2.590 34 R HA 0.259 4.600 4.340 0.002 0.000 0.274 34 R C -0.943 175.480 176.300 0.206 0.000 1.061 34 R CA -0.089 56.082 56.100 0.118 0.000 1.081 34 R CB 0.040 30.391 30.300 0.084 0.000 0.984 34 R HN 0.412 nan 8.270 nan 0.000 0.448 35 F N 1.405 121.372 119.950 0.029 0.000 2.551 35 F HA 0.307 4.835 4.527 0.001 0.000 0.316 35 F C -0.452 175.363 175.800 0.025 0.000 1.089 35 F CA -0.330 57.688 58.000 0.030 0.000 0.915 35 F CB 2.115 41.132 39.000 0.029 0.000 1.186 35 F HN 0.426 nan 8.300 nan 0.000 0.456 36 S N 5.468 120.775 115.700 -0.655 0.000 2.501 36 S HA 0.509 4.980 4.470 0.002 0.000 0.301 36 S C -1.948 172.358 174.600 -0.491 0.000 1.096 36 S CA -1.798 56.150 58.200 -0.419 0.000 1.063 36 S CB 1.608 64.610 63.200 -0.329 0.000 1.042 36 S HN 0.501 nan 8.310 nan 0.000 0.494 37 P HA 0.008 nan 4.420 nan 0.000 0.230 37 P C 0.386 177.625 177.300 -0.102 0.000 1.158 37 P CA 0.906 63.971 63.100 -0.058 0.000 0.769 37 P CB 0.222 31.919 31.700 -0.005 0.000 0.807 38 E N -0.564 119.534 120.200 -0.171 0.000 2.166 38 E HA -0.014 4.337 4.350 0.002 0.000 0.192 38 E C 0.129 176.604 176.600 -0.208 0.000 0.967 38 E CA 0.027 56.335 56.400 -0.154 0.000 0.840 38 E CB -0.395 29.219 29.700 -0.144 0.000 0.795 38 E HN 0.017 nan 8.360 nan 0.000 0.470 39 D N 0.288 120.483 120.400 -0.342 0.000 3.038 39 D HA -0.124 4.517 4.640 0.002 0.000 0.229 39 D C -1.675 174.488 176.300 -0.228 0.000 1.182 39 D CA 0.214 53.999 54.000 -0.357 0.000 0.852 39 D CB 0.180 40.776 40.800 -0.339 0.000 0.932 39 D HN 0.093 nan 8.370 nan 0.000 0.406 40 P HA -0.218 nan 4.420 nan 0.000 0.214 40 P C 0.899 177.926 177.300 -0.455 0.000 1.169 40 P CA 1.623 64.409 63.100 -0.523 0.000 0.908 40 P CB -0.181 30.954 31.700 -0.941 0.000 0.791 41 Y N -1.099 119.252 120.300 0.086 0.000 2.625 41 Y HA 0.414 4.966 4.550 0.002 0.000 0.285 41 Y C 2.432 178.450 175.900 0.197 0.000 1.168 41 Y CA -0.101 58.138 58.100 0.232 0.000 1.250 41 Y CB -0.788 37.813 38.460 0.236 0.000 1.130 41 Y HN -0.067 nan 8.280 nan 0.000 0.526 42 G N 0.727 109.622 108.800 0.159 0.000 2.503 42 G HA2 -0.369 3.592 3.960 0.002 0.000 0.221 42 G HA3 -0.369 3.592 3.960 0.002 0.000 0.221 42 G C 1.569 176.530 174.900 0.102 0.000 1.131 42 G CA 1.336 46.516 45.100 0.134 0.000 0.756 42 G HN 0.511 nan 8.290 nan 0.000 0.572 43 E N -0.330 119.865 120.200 -0.009 0.000 2.097 43 E HA -0.207 4.144 4.350 0.002 0.000 0.196 43 E C 2.156 178.676 176.600 -0.134 0.000 1.000 43 E CA 1.241 57.547 56.400 -0.156 0.000 0.804 43 E CB -0.249 29.221 29.700 -0.383 0.000 0.740 43 E HN 0.677 nan 8.360 nan 0.000 0.454 44 Y N -0.014 120.366 120.300 0.133 0.000 2.286 44 Y HA -0.024 4.527 4.550 0.002 0.000 0.293 44 Y C 2.655 178.658 175.900 0.171 0.000 1.124 44 Y CA 1.093 59.270 58.100 0.130 0.000 1.178 44 Y CB -0.243 38.282 38.460 0.107 0.000 1.010 44 Y HN -0.033 nan 8.280 nan 0.000 0.536 45 R N 0.909 121.614 120.500 0.342 0.000 2.120 45 R HA -0.146 4.195 4.340 0.002 0.000 0.234 45 R C 2.088 178.617 176.300 0.381 0.000 1.123 45 R CA 1.244 57.571 56.100 0.378 0.000 0.975 45 R CB -0.075 30.423 30.300 0.330 0.000 0.866 45 R HN 0.305 nan 8.270 nan 0.000 0.446 46 R N -0.514 120.122 120.500 0.226 0.000 2.115 46 R HA -0.092 4.249 4.340 0.002 0.000 0.230 46 R C 2.370 178.737 176.300 0.112 0.000 1.111 46 R CA 1.269 57.449 56.100 0.133 0.000 0.976 46 R CB -0.209 30.134 30.300 0.073 0.000 0.870 46 R HN 0.166 nan 8.270 nan 0.000 0.445 47 R N -0.171 120.422 120.500 0.154 0.000 2.115 47 R HA -0.164 4.177 4.340 0.002 0.000 0.226 47 R C 1.894 178.300 176.300 0.176 0.000 1.100 47 R CA 1.380 57.562 56.100 0.138 0.000 0.980 47 R CB -0.148 30.244 30.300 0.154 0.000 0.875 47 R HN 0.335 nan 8.270 nan 0.000 0.445 48 W N 1.149 122.485 121.300 0.059 0.000 2.418 48 W HA -0.066 4.595 4.660 0.002 0.000 0.292 48 W C 1.621 178.161 176.519 0.035 0.000 1.213 48 W CA 1.002 58.375 57.345 0.046 0.000 1.283 48 W CB 0.006 29.496 29.460 0.051 0.000 1.119 48 W HN -0.148 nan 8.180 nan 0.000 0.542 49 K N 0.289 120.502 120.400 -0.312 0.000 2.288 49 K HA -0.057 4.264 4.320 0.002 0.000 0.201 49 K C 2.234 178.656 176.600 -0.297 0.000 1.048 49 K CA 0.948 56.908 56.287 -0.545 0.000 0.956 49 K CB -0.089 32.229 32.500 -0.303 0.000 0.746 49 K HN 0.088 nan 8.250 nan 0.000 0.461 50 R N 0.260 120.672 120.500 -0.145 0.000 2.075 50 R HA -0.114 4.227 4.340 0.002 0.000 0.232 50 R C 2.189 178.433 176.300 -0.094 0.000 1.126 50 R CA 1.449 57.496 56.100 -0.088 0.000 0.963 50 R CB -0.091 30.191 30.300 -0.029 0.000 0.858 50 R HN 0.294 nan 8.270 nan 0.000 0.435 51 E N 0.420 120.567 120.200 -0.088 0.000 2.072 51 E HA -0.144 4.207 4.350 0.002 0.000 0.191 51 E C 1.905 178.445 176.600 -0.099 0.000 0.985 51 E CA 1.182 57.545 56.400 -0.061 0.000 0.801 51 E CB 0.246 29.942 29.700 -0.006 0.000 0.750 51 E HN 0.090 nan 8.360 nan 0.000 0.452 52 V N 1.285 121.083 119.914 -0.194 0.000 2.307 52 V HA -0.243 3.878 4.120 0.002 0.000 0.245 52 V C 2.425 178.427 176.094 -0.154 0.000 1.045 52 V CA 1.383 63.565 62.300 -0.197 0.000 1.024 52 V CB -0.384 31.230 31.823 -0.350 0.000 0.651 52 V HN 0.307 nan 8.190 nan 0.000 0.449 53 L N 0.354 121.473 121.223 -0.173 0.000 2.376 53 L HA 0.224 4.565 4.340 0.002 0.000 0.219 53 L C 1.367 178.188 176.870 -0.082 0.000 1.133 53 L CA 0.899 55.666 54.840 -0.122 0.000 0.816 53 L CB -0.616 41.367 42.059 -0.127 0.000 0.933 53 L HN 0.592 nan 8.230 nan 0.000 0.449 54 G N 1.272 110.026 108.800 -0.076 0.000 2.546 54 G HA2 -0.218 3.743 3.960 0.002 0.000 0.285 54 G HA3 -0.218 3.743 3.960 0.002 0.000 0.285 54 G C -0.346 174.530 174.900 -0.041 0.000 1.105 54 G CA -0.209 44.862 45.100 -0.049 0.000 1.189 54 G HN 0.204 nan 8.290 nan 0.000 0.534 55 I N 0.000 120.546 120.570 -0.040 0.000 0.000 55 I HA 0.000 4.171 4.170 0.002 0.000 0.000 55 I CA 0.000 61.282 61.300 -0.030 0.000 0.000 55 I CB 0.000 37.980 38.000 -0.033 0.000 0.000 55 I HN 0.000 nan 8.210 nan 0.000 0.000