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 3df4_1_1 DATA FIRST_RESID 3 DATA SEQUENCE GIREKIKLVS SAGTGHFYTT TKNKRTKPEK LELKKFDPVV RQHVIYKEAK 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 3 G C 0.000 174.904 174.900 0.006 0.000 0.946 3 G CA 0.000 45.104 45.100 0.006 0.000 0.502 4 I N -1.067 119.507 120.570 0.007 0.000 3.419 4 I HA -0.238 3.932 4.170 0.000 0.000 0.221 4 I C 0.144 176.266 176.117 0.008 0.000 0.504 4 I CA 1.866 63.170 61.300 0.007 0.000 1.341 4 I CB -0.810 37.193 38.000 0.006 0.000 1.099 4 I HN 0.254 nan 8.210 nan 0.000 0.328 5 R N 2.130 122.635 120.500 0.009 0.000 3.220 5 R HA 0.390 4.730 4.340 0.000 0.000 0.324 5 R C -0.053 176.255 176.300 0.013 0.000 1.283 5 R CA -0.584 55.522 56.100 0.011 0.000 1.387 5 R CB 0.117 30.423 30.300 0.010 0.000 1.413 5 R HN 0.526 nan 8.270 nan 0.000 0.610 6 E N 1.614 121.823 120.200 0.014 0.000 2.565 6 E HA -0.115 4.235 4.350 0.000 0.000 0.268 6 E C -0.005 176.607 176.600 0.021 0.000 1.000 6 E CA 0.846 57.255 56.400 0.016 0.000 0.964 6 E CB 0.549 30.258 29.700 0.015 0.000 0.955 6 E HN 0.021 nan 8.360 nan 0.000 0.459 7 K N 1.767 122.182 120.400 0.024 0.000 2.326 7 K HA 0.267 4.587 4.320 0.000 0.000 0.275 7 K C -0.205 176.419 176.600 0.040 0.000 1.018 7 K CA -0.274 56.032 56.287 0.032 0.000 0.962 7 K CB 0.723 33.244 32.500 0.035 0.000 0.953 7 K HN 0.312 nan 8.250 nan 0.000 0.475 8 I N 3.199 123.801 120.570 0.052 0.000 2.619 8 I HA 0.172 4.342 4.170 0.000 0.000 0.292 8 I C -0.704 175.473 176.117 0.100 0.000 1.100 8 I CA -0.964 60.375 61.300 0.065 0.000 1.043 8 I CB 2.001 40.033 38.000 0.055 0.000 1.239 8 I HN 0.601 nan 8.210 nan 0.000 0.420 9 K N 6.457 126.934 120.400 0.128 0.000 2.274 9 K HA 0.455 4.775 4.320 0.000 0.000 0.262 9 K C -1.573 175.164 176.600 0.229 0.000 0.961 9 K CA -0.696 55.726 56.287 0.224 0.000 0.833 9 K CB 2.013 34.676 32.500 0.272 0.000 1.102 9 K HN 0.255 nan 8.250 nan 0.000 0.436 10 L N 3.542 124.938 121.223 0.288 0.000 2.261 10 L HA 0.231 4.571 4.340 0.000 0.000 0.289 10 L C -0.246 176.939 176.870 0.525 0.000 1.059 10 L CA -0.601 54.437 54.840 0.331 0.000 0.816 10 L CB 1.220 43.442 42.059 0.271 0.000 1.191 10 L HN 0.408 nan 8.230 nan 0.000 0.431 11 V N 2.049 122.196 119.914 0.387 0.000 2.607 11 V HA 0.306 4.426 4.120 0.000 0.000 0.289 11 V C 0.711 176.947 176.094 0.237 0.000 1.053 11 V CA -0.626 61.870 62.300 0.326 0.000 0.996 11 V CB 1.583 33.475 31.823 0.115 0.000 0.995 11 V HN 0.833 nan 8.190 nan 0.000 0.476 12 S N 2.583 118.327 115.700 0.072 0.000 2.505 12 S HA 0.088 4.558 4.470 0.000 0.000 0.276 12 S C 1.511 175.956 174.600 -0.259 0.000 1.274 12 S CA -0.042 57.866 58.200 -0.486 0.000 1.053 12 S CB 0.902 63.941 63.200 -0.269 0.000 0.919 12 S HN 1.072 nan 8.310 nan 0.000 0.490 13 S N 4.960 120.481 115.700 -0.298 0.000 2.400 13 S HA 0.009 4.479 4.470 0.000 0.000 0.232 13 S C 1.076 175.604 174.600 -0.119 0.000 1.025 13 S CA 0.490 58.601 58.200 -0.147 0.000 0.993 13 S CB -0.919 62.210 63.200 -0.119 0.000 0.808 13 S HN 1.171 nan 8.310 nan 0.000 0.478 14 A N 1.314 124.042 122.820 -0.155 0.000 2.507 14 A HA 0.509 4.829 4.320 0.000 0.000 0.235 14 A C 1.164 178.707 177.584 -0.069 0.000 1.070 14 A CA 0.070 52.045 52.037 -0.104 0.000 0.768 14 A CB -0.466 18.461 19.000 -0.121 0.000 1.011 14 A HN 0.668 nan 8.150 nan 0.000 0.502 15 G N 0.468 109.239 108.800 -0.048 0.000 3.325 15 G HA2 0.376 4.336 3.960 0.000 0.000 0.242 15 G HA3 0.376 4.336 3.960 0.000 0.000 0.242 15 G C 0.356 175.242 174.900 -0.022 0.000 1.120 15 G CA 0.871 45.952 45.100 -0.032 0.000 1.778 15 G HN 0.973 nan 8.290 nan 0.000 0.610 16 T N -2.006 112.538 114.554 -0.017 0.000 2.907 16 T HA 0.576 4.926 4.350 0.000 0.000 0.290 16 T C 1.353 176.079 174.700 0.043 0.000 1.066 16 T CA 0.255 62.362 62.100 0.012 0.000 1.012 16 T CB 1.790 70.666 68.868 0.014 0.000 1.184 16 T HN 0.064 nan 8.240 nan 0.000 0.522 17 G N 0.394 109.236 108.800 0.070 0.000 2.939 17 G HA2 0.102 4.062 3.960 0.000 0.000 0.210 17 G HA3 0.102 4.062 3.960 0.000 0.000 0.210 17 G C 0.732 175.746 174.900 0.191 0.000 1.160 17 G CA 0.002 45.145 45.100 0.073 0.000 0.770 17 G HN 0.881 nan 8.290 nan 0.000 0.543 18 H N 0.509 119.671 119.070 0.153 0.000 2.964 18 H HA 0.284 4.840 4.556 0.000 0.000 0.368 18 H C -0.138 175.473 175.328 0.470 0.000 1.212 18 H CA 0.927 57.120 56.048 0.241 0.000 1.421 18 H CB 0.305 30.111 29.762 0.072 0.000 1.385 18 H HN 0.184 nan 8.280 nan 0.000 0.614 19 F N 0.387 119.914 119.950 -0.706 0.000 2.900 19 F HA 0.393 4.920 4.527 0.000 0.000 0.321 19 F C -2.310 173.135 175.800 -0.591 0.000 1.160 19 F CA -1.319 56.556 58.000 -0.207 0.000 0.890 19 F CB 0.305 39.278 39.000 -0.045 0.000 1.334 19 F HN 0.357 nan 8.300 nan 0.000 0.459 20 Y N -0.575 119.567 120.300 -0.263 0.000 2.730 20 Y HA 0.773 5.323 4.550 0.000 0.000 0.325 20 Y C 0.015 175.809 175.900 -0.177 0.000 1.132 20 Y CA -0.635 57.246 58.100 -0.366 0.000 1.206 20 Y CB 1.984 40.240 38.460 -0.340 0.000 1.390 20 Y HN 0.874 nan 8.280 nan 0.000 0.555 21 T N -0.189 114.404 114.554 0.065 0.000 2.982 21 T HA 0.569 4.919 4.350 0.000 0.000 0.321 21 T C -0.939 173.792 174.700 0.053 0.000 1.229 21 T CA -0.146 61.992 62.100 0.064 0.000 1.044 21 T CB 1.358 70.233 68.868 0.011 0.000 1.184 21 T HN 0.818 nan 8.240 nan 0.000 0.477 22 T N 1.415 116.001 114.554 0.054 0.000 2.663 22 T HA 0.752 5.102 4.350 0.000 0.000 0.297 22 T C -1.501 173.220 174.700 0.034 0.000 1.505 22 T CA 0.270 62.389 62.100 0.032 0.000 1.024 22 T CB 0.995 69.874 68.868 0.019 0.000 1.865 22 T HN 1.112 nan 8.240 nan 0.000 0.453 23 T N -0.025 114.544 114.554 0.024 0.000 2.868 23 T HA 0.813 5.163 4.350 0.000 0.000 0.306 23 T C -1.346 173.365 174.700 0.019 0.000 1.224 23 T CA -0.832 61.282 62.100 0.023 0.000 1.012 23 T CB 2.208 71.087 68.868 0.018 0.000 1.221 23 T HN 0.760 nan 8.240 nan 0.000 0.499 24 K N 0.271 120.683 120.400 0.019 0.000 2.536 24 K HA 0.437 4.757 4.320 0.000 0.000 0.269 24 K C -1.155 175.454 176.600 0.014 0.000 0.965 24 K CA -0.806 55.491 56.287 0.017 0.000 0.860 24 K CB 1.846 34.358 32.500 0.020 0.000 1.423 24 K HN 0.602 nan 8.250 nan 0.000 0.438 25 N N 2.798 121.505 118.700 0.012 0.000 3.188 25 N HA 0.017 4.757 4.740 0.000 0.000 0.279 25 N C 0.396 175.912 175.510 0.010 0.000 1.213 25 N CA 0.187 53.243 53.050 0.010 0.000 1.138 25 N CB 0.625 39.117 38.487 0.008 0.000 1.417 25 N HN 0.562 nan 8.380 nan 0.000 0.526 26 K N 1.730 122.137 120.400 0.012 0.000 2.127 26 K HA -0.110 4.210 4.320 0.000 0.000 0.208 26 K C 1.443 178.048 176.600 0.009 0.000 1.047 26 K CA 1.465 57.758 56.287 0.011 0.000 0.927 26 K CB 0.076 32.584 32.500 0.012 0.000 0.716 26 K HN 0.316 nan 8.250 nan 0.000 0.450 27 R N -0.603 119.902 120.500 0.008 0.000 2.211 27 R HA -0.105 4.235 4.340 0.000 0.000 0.240 27 R C 1.640 177.944 176.300 0.007 0.000 1.144 27 R CA 1.805 57.909 56.100 0.007 0.000 0.992 27 R CB -0.458 29.846 30.300 0.006 0.000 0.869 27 R HN 0.654 nan 8.270 nan 0.000 0.462 28 T N -3.835 110.723 114.554 0.007 0.000 2.986 28 T HA 0.187 4.537 4.350 0.000 0.000 0.264 28 T C 0.574 175.278 174.700 0.008 0.000 0.964 28 T CA -0.412 61.692 62.100 0.007 0.000 0.895 28 T CB 0.576 69.448 68.868 0.006 0.000 1.163 28 T HN -0.161 nan 8.240 nan 0.000 0.517 29 K N 2.194 122.599 120.400 0.009 0.000 2.954 29 K HA 0.348 4.668 4.320 0.000 0.000 0.171 29 K C -2.963 173.644 176.600 0.012 0.000 1.079 29 K CA -1.770 54.523 56.287 0.010 0.000 0.908 29 K CB 1.422 33.928 32.500 0.011 0.000 1.142 29 K HN 0.140 nan 8.250 nan 0.000 0.613 30 P HA -0.064 nan 4.420 nan 0.000 0.277 30 P C -0.620 176.688 177.300 0.012 0.000 1.617 30 P CA 0.523 63.629 63.100 0.011 0.000 0.829 30 P CB -0.033 31.672 31.700 0.009 0.000 1.774 31 E N -0.329 119.880 120.200 0.014 0.000 2.191 31 E HA 0.249 4.599 4.350 0.000 0.000 0.263 31 E C -0.533 176.079 176.600 0.020 0.000 0.881 31 E CA -1.089 55.321 56.400 0.016 0.000 0.757 31 E CB 1.460 31.169 29.700 0.015 0.000 1.147 31 E HN 0.067 nan 8.360 nan 0.000 0.414 32 K N 2.512 122.925 120.400 0.022 0.000 2.405 32 K HA -0.018 4.302 4.320 0.000 0.000 0.276 32 K C 0.315 176.935 176.600 0.034 0.000 1.099 32 K CA -0.099 56.206 56.287 0.029 0.000 1.120 32 K CB 0.043 32.559 32.500 0.028 0.000 0.877 32 K HN 0.406 nan 8.250 nan 0.000 0.472 33 L N 3.629 124.875 121.223 0.039 0.000 2.417 33 L HA 0.106 4.446 4.340 0.000 0.000 0.268 33 L C -0.321 176.584 176.870 0.059 0.000 1.158 33 L CA 0.571 55.437 54.840 0.042 0.000 0.819 33 L CB 0.531 42.613 42.059 0.038 0.000 1.112 33 L HN 0.641 nan 8.230 nan 0.000 0.458 34 E N 5.167 125.401 120.200 0.058 0.000 2.366 34 E HA 0.487 4.837 4.350 0.000 0.000 0.278 34 E C -0.378 176.264 176.600 0.070 0.000 0.923 34 E CA -0.505 55.942 56.400 0.078 0.000 0.761 34 E CB 1.683 31.423 29.700 0.067 0.000 1.231 34 E HN 0.781 nan 8.360 nan 0.000 0.443 35 L N -1.694 119.585 121.223 0.092 0.000 4.194 35 L HA 0.422 4.762 4.340 0.000 0.000 0.409 35 L C -0.668 176.263 176.870 0.101 0.000 1.084 35 L CA -0.665 54.217 54.840 0.070 0.000 1.510 35 L CB 0.209 42.286 42.059 0.031 0.000 1.780 35 L HN 0.564 nan 8.230 nan 0.000 0.634 36 K N 2.055 122.560 120.400 0.174 0.000 6.900 36 K HA -0.045 4.275 4.320 0.000 0.000 0.714 36 K C -1.165 175.581 176.600 0.244 0.000 2.527 36 K CA 1.016 57.451 56.287 0.246 0.000 1.868 36 K CB -0.319 32.291 32.500 0.184 0.000 2.325 36 K HN 0.486 nan 8.250 nan 0.000 0.231 37 K N 1.345 121.968 120.400 0.371 0.000 2.499 37 K HA 0.448 4.768 4.320 0.000 0.000 0.277 37 K C -1.047 175.629 176.600 0.126 0.000 1.025 37 K CA -1.091 55.232 56.287 0.059 0.000 0.900 37 K CB 0.882 32.986 32.500 -0.660 0.000 1.494 37 K HN 0.263 nan 8.250 nan 0.000 0.442 38 F N 2.429 122.170 119.950 -0.349 0.000 2.484 38 F HA 0.071 4.598 4.527 0.000 0.000 0.360 38 F C 0.208 176.031 175.800 0.039 0.000 1.101 38 F CA -0.220 57.515 58.000 -0.441 0.000 1.251 38 F CB 0.544 39.290 39.000 -0.423 0.000 1.132 38 F HN 0.310 nan 8.300 nan 0.000 0.570 39 D N 8.544 128.511 120.400 -0.722 0.000 2.485 39 D HA 0.251 4.891 4.640 0.000 0.000 0.229 39 D C -2.079 173.577 176.300 -1.073 0.000 1.101 39 D CA -1.942 51.649 54.000 -0.682 0.000 0.906 39 D CB 1.508 42.109 40.800 -0.332 0.000 1.019 39 D HN 0.263 nan 8.370 nan 0.000 0.516 40 P HA -0.175 nan 4.420 nan 0.000 0.218 40 P C 1.625 178.701 177.300 -0.372 0.000 1.146 40 P CA 0.588 63.337 63.100 -0.584 0.000 0.820 40 P CB 0.536 32.057 31.700 -0.299 0.000 0.778 41 V N -0.857 118.834 119.914 -0.372 0.000 2.307 41 V HA -0.157 3.963 4.120 0.000 0.000 0.245 41 V C 2.046 178.043 176.094 -0.161 0.000 1.045 41 V CA 1.956 64.150 62.300 -0.177 0.000 1.024 41 V CB -0.755 31.011 31.823 -0.094 0.000 0.651 41 V HN -0.020 nan 8.190 nan 0.000 0.449 42 V N -1.527 118.255 119.914 -0.221 0.000 3.621 42 V HA 0.247 4.367 4.120 0.000 0.000 0.285 42 V C 1.049 177.045 176.094 -0.163 0.000 1.346 42 V CA -0.011 62.197 62.300 -0.153 0.000 1.104 42 V CB -0.752 30.994 31.823 -0.128 0.000 0.913 42 V HN 0.585 nan 8.190 nan 0.000 0.432 43 R N 0.646 120.956 120.500 -0.318 0.000 3.405 43 R HA -0.179 4.161 4.340 0.000 0.000 0.258 43 R C -0.147 176.165 176.300 0.020 0.000 1.030 43 R CA 0.519 56.486 56.100 -0.221 0.000 0.691 43 R CB -1.206 29.151 30.300 0.094 0.000 1.093 43 R HN 0.489 nan 8.270 nan 0.000 0.448 44 Q N -0.056 119.630 119.800 -0.189 0.000 2.281 44 Q HA 0.161 4.501 4.340 0.000 0.000 0.263 44 Q C -1.197 174.867 176.000 0.107 0.000 0.989 44 Q CA -0.794 55.085 55.803 0.127 0.000 0.852 44 Q CB 1.479 30.259 28.738 0.069 0.000 1.337 44 Q HN 0.263 nan 8.270 nan 0.000 0.418 45 H N 0.594 119.825 119.070 0.269 0.000 3.107 45 H HA 0.234 4.790 4.556 0.000 0.000 0.301 45 H C 0.166 175.568 175.328 0.122 0.000 0.981 45 H CA 0.693 56.891 56.048 0.249 0.000 1.443 45 H CB 0.569 30.471 29.762 0.232 0.000 1.479 45 H HN 0.233 nan 8.280 nan 0.000 0.564 46 V N 4.155 124.160 119.914 0.153 0.000 3.119 46 V HA 0.418 4.538 4.120 0.000 0.000 0.309 46 V C -0.651 175.470 176.094 0.045 0.000 1.304 46 V CA -0.970 61.353 62.300 0.039 0.000 1.057 46 V CB 1.828 33.590 31.823 -0.101 0.000 1.150 46 V HN 0.545 nan 8.190 nan 0.000 0.474 47 I N 1.564 122.104 120.570 -0.050 0.000 2.353 47 I HA 0.394 4.564 4.170 0.000 0.000 0.293 47 I C -1.279 174.764 176.117 -0.124 0.000 0.992 47 I CA 0.186 61.482 61.300 -0.007 0.000 1.268 47 I CB 0.874 38.874 38.000 0.001 0.000 1.387 47 I HN 0.369 nan 8.210 nan 0.000 0.478 48 Y N 5.878 126.223 120.300 0.074 0.000 2.328 48 Y HA 0.542 5.092 4.550 0.000 0.000 0.333 48 Y C 0.298 176.241 175.900 0.073 0.000 0.958 48 Y CA -0.432 57.727 58.100 0.099 0.000 1.167 48 Y CB 1.585 40.122 38.460 0.129 0.000 1.151 48 Y HN 0.534 nan 8.280 nan 0.000 0.470 49 K N 0.888 121.397 120.400 0.181 0.000 2.158 49 K HA 0.511 4.831 4.320 0.000 0.000 0.243 49 K C -0.979 175.695 176.600 0.125 0.000 1.079 49 K CA -0.836 55.525 56.287 0.122 0.000 0.920 49 K CB 1.274 33.814 32.500 0.066 0.000 1.400 49 K HN 0.505 nan 8.250 nan 0.000 0.561 50 E N -0.599 119.650 120.200 0.081 0.000 5.234 50 E HA -0.158 4.192 4.350 0.000 0.000 0.170 50 E C -2.215 174.430 176.600 0.075 0.000 1.556 50 E CA 0.969 57.410 56.400 0.069 0.000 1.185 50 E CB -1.319 28.423 29.700 0.070 0.000 1.023 50 E HN 0.724 nan 8.360 nan 0.000 0.337 51 A N 5.203 128.057 122.820 0.056 0.000 2.512 51 A HA 0.485 4.805 4.320 0.000 0.000 0.290 51 A C 0.061 177.667 177.584 0.036 0.000 1.041 51 A CA -0.408 51.660 52.037 0.051 0.000 0.911 51 A CB 0.732 19.767 19.000 0.057 0.000 1.407 51 A HN 0.327 nan 8.150 nan 0.000 0.398 52 K N 0.000 120.418 120.400 0.031 0.000 0.000 52 K HA 0.000 4.320 4.320 0.000 0.000 0.000 52 K CA 0.000 56.301 56.287 0.023 0.000 0.000 52 K CB 0.000 32.512 32.500 0.020 0.000 0.000 52 K HN 0.000 nan 8.250 nan 0.000 0.000