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 3fif_1_C DATA FIRST_RESID 2 DATA SEQUENCE SSDYVXATKD GRXILTDGKP EIDDDTGLVS YHDQQGNAXQ INRDDVSQII DATA SEQUENCE ERLEHHH 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.606 174.600 0.009 0.000 1.055 2 S CA 0.000 58.227 58.200 0.044 0.000 1.107 2 S CB 0.000 63.241 63.200 0.068 0.000 0.593 3 S N 1.502 117.188 115.700 -0.022 0.000 2.541 3 S HA 0.606 5.076 4.470 -0.000 0.000 0.283 3 S C -0.850 173.653 174.600 -0.162 0.000 1.196 3 S CA -0.909 57.207 58.200 -0.140 0.000 1.062 3 S CB 0.626 63.675 63.200 -0.251 0.000 1.009 3 S HN 0.586 nan 8.310 nan 0.000 0.502 4 D N 1.568 121.873 120.400 -0.158 0.000 2.304 4 D HA 0.257 4.897 4.640 -0.000 0.000 0.250 4 D C -0.701 175.462 176.300 -0.229 0.000 1.107 4 D CA 0.277 54.232 54.000 -0.075 0.000 0.885 4 D CB 0.525 41.312 40.800 -0.021 0.000 1.192 4 D HN 0.555 nan 8.370 nan 0.000 0.436 5 Y N 0.089 120.385 120.300 -0.005 0.000 2.457 5 Y HA 0.472 5.022 4.550 -0.001 0.000 0.333 5 Y C 0.639 176.522 175.900 -0.027 0.000 1.119 5 Y CA -0.693 57.397 58.100 -0.018 0.000 1.143 5 Y CB 1.497 39.944 38.460 -0.021 0.000 1.230 5 Y HN 0.048 nan 8.280 nan 0.000 0.469 9 T N -0.550 113.985 114.554 -0.032 0.000 2.922 9 T HA 0.484 4.834 4.350 -0.000 0.000 0.285 9 T C 0.783 175.474 174.700 -0.014 0.000 1.005 9 T CA -0.122 61.963 62.100 -0.025 0.000 1.061 9 T CB 1.274 70.129 68.868 -0.022 0.000 1.007 9 T HN 0.941 nan 8.240 nan 0.000 0.502 10 K N 0.005 120.399 120.400 -0.009 0.000 2.611 10 K HA 0.014 4.333 4.320 -0.000 0.000 0.193 10 K C 0.028 176.626 176.600 -0.003 0.000 1.026 10 K CA 0.703 56.987 56.287 -0.005 0.000 1.063 10 K CB -0.483 32.015 32.500 -0.003 0.000 0.839 10 K HN 0.757 nan 8.250 nan 0.000 0.505 11 D N -0.858 119.541 120.400 -0.003 0.000 2.571 11 D HA 0.144 4.784 4.640 -0.000 0.000 0.239 11 D C 0.496 176.796 176.300 -0.000 0.000 1.267 11 D CA -0.291 53.709 54.000 0.000 0.000 0.823 11 D CB 0.498 41.300 40.800 0.003 0.000 1.056 11 D HN 0.185 nan 8.370 nan 0.000 0.494 12 G N 0.981 109.779 108.800 -0.003 0.000 2.371 12 G HA2 -0.362 3.597 3.960 -0.000 0.000 0.299 12 G HA3 -0.362 3.597 3.960 -0.000 0.000 0.299 12 G C 0.152 175.051 174.900 -0.003 0.000 1.014 12 G CA 0.319 45.417 45.100 -0.003 0.000 1.097 12 G HN 0.503 nan 8.290 nan 0.000 0.512 16 L N 5.062 126.286 121.223 0.002 0.000 2.395 16 L HA 0.620 4.960 4.340 -0.000 0.000 0.269 16 L C 0.648 177.562 176.870 0.073 0.000 1.133 16 L CA -0.042 54.817 54.840 0.032 0.000 0.812 16 L CB 1.542 43.628 42.059 0.045 0.000 1.125 16 L HN 0.728 nan 8.230 nan 0.000 0.452 17 T N -2.085 112.527 114.554 0.097 0.000 2.858 17 T HA 0.434 4.784 4.350 -0.000 0.000 0.285 17 T C -1.141 173.657 174.700 0.164 0.000 1.052 17 T CA -0.844 61.355 62.100 0.164 0.000 1.009 17 T CB 2.093 71.044 68.868 0.139 0.000 1.241 17 T HN 0.462 nan 8.240 nan 0.000 0.542 18 D N -0.693 119.814 120.400 0.178 0.000 2.440 18 D HA 0.566 5.206 4.640 -0.000 0.000 0.252 18 D C 0.306 176.678 176.300 0.119 0.000 1.180 18 D CA 0.973 55.066 54.000 0.154 0.000 0.894 18 D CB 0.187 41.084 40.800 0.162 0.000 1.111 18 D HN 1.193 nan 8.370 nan 0.000 0.544 19 G N 2.814 111.682 108.800 0.115 0.000 2.699 19 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.686 19 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.686 19 G C -0.539 174.221 174.900 -0.235 0.000 1.301 19 G CA -0.674 44.433 45.100 0.011 0.000 0.816 19 G HN 0.612 nan 8.290 nan 0.000 0.595 20 K N 1.123 121.169 120.400 -0.590 0.000 2.416 20 K HA 0.388 4.708 4.320 -0.000 0.000 0.283 20 K C -1.941 174.351 176.600 -0.512 0.000 1.037 20 K CA -0.920 54.683 56.287 -1.141 0.000 0.995 20 K CB 0.276 32.173 32.500 -1.004 0.000 0.938 20 K HN 0.249 nan 8.250 nan 0.000 0.475 21 P HA 0.037 nan 4.420 nan 0.000 0.271 21 P C -1.273 175.943 177.300 -0.139 0.000 1.220 21 P CA 0.038 63.038 63.100 -0.167 0.000 0.768 21 P CB 0.595 32.224 31.700 -0.118 0.000 0.848 22 E N 2.705 122.851 120.200 -0.089 0.000 2.130 22 E HA 0.245 4.595 4.350 -0.000 0.000 0.284 22 E C -0.213 176.367 176.600 -0.033 0.000 1.018 22 E CA -0.399 55.960 56.400 -0.068 0.000 0.817 22 E CB 0.573 30.234 29.700 -0.065 0.000 1.078 22 E HN 0.404 nan 8.360 nan 0.000 0.396 23 I N 3.010 123.561 120.570 -0.032 0.000 2.308 23 I HA 0.031 4.200 4.170 -0.000 0.000 0.293 23 I C 0.142 176.251 176.117 -0.012 0.000 1.078 23 I CA -0.281 61.009 61.300 -0.016 0.000 1.292 23 I CB 0.417 38.408 38.000 -0.016 0.000 1.423 23 I HN 0.356 nan 8.210 nan 0.000 0.493 24 D N 5.932 126.329 120.400 -0.006 0.000 2.479 24 D HA 0.081 4.721 4.640 -0.000 0.000 0.218 24 D C 0.770 177.069 176.300 -0.002 0.000 1.131 24 D CA -0.202 53.795 54.000 -0.005 0.000 0.916 24 D CB 0.685 41.483 40.800 -0.003 0.000 1.022 24 D HN 0.361 nan 8.370 nan 0.000 0.515 25 D N 1.862 122.260 120.400 -0.003 0.000 2.265 25 D HA -0.137 4.503 4.640 -0.000 0.000 0.208 25 D C 0.818 177.117 176.300 -0.001 0.000 0.977 25 D CA 0.825 54.824 54.000 -0.002 0.000 0.871 25 D CB 0.322 41.121 40.800 -0.002 0.000 0.925 25 D HN 0.502 nan 8.370 nan 0.000 0.485 26 D N -0.983 119.416 120.400 -0.001 0.000 2.347 26 D HA -0.022 4.618 4.640 -0.000 0.000 0.213 26 D C 1.720 178.020 176.300 0.000 0.000 0.985 26 D CA 0.883 54.882 54.000 -0.001 0.000 0.879 26 D CB 0.366 41.165 40.800 -0.002 0.000 0.919 26 D HN 0.363 nan 8.370 nan 0.000 0.526 27 T N -4.882 109.673 114.554 0.001 0.000 2.966 27 T HA 0.331 4.681 4.350 -0.000 0.000 0.254 27 T C 1.527 176.230 174.700 0.005 0.000 0.961 27 T CA 0.444 62.546 62.100 0.003 0.000 0.915 27 T CB 1.069 69.938 68.868 0.003 0.000 1.186 27 T HN 0.065 nan 8.240 nan 0.000 0.505 28 G N 1.769 110.572 108.800 0.005 0.000 2.212 28 G HA2 -0.143 3.816 3.960 -0.000 0.000 0.255 28 G HA3 -0.143 3.816 3.960 -0.000 0.000 0.255 28 G C -0.300 174.607 174.900 0.011 0.000 1.062 28 G CA 0.248 45.352 45.100 0.007 0.000 0.815 28 G HN 0.695 nan 8.290 nan 0.000 0.497 29 L N -0.819 120.412 121.223 0.013 0.000 2.401 29 L HA 0.694 5.034 4.340 -0.000 0.000 0.266 29 L C 0.026 176.913 176.870 0.028 0.000 0.991 29 L CA -1.455 53.399 54.840 0.024 0.000 0.818 29 L CB 2.451 44.524 42.059 0.023 0.000 1.321 29 L HN -0.079 nan 8.230 nan 0.000 0.413 30 V N 1.178 121.122 119.914 0.050 0.000 2.370 30 V HA 0.375 4.495 4.120 -0.000 0.000 0.283 30 V C 0.127 176.303 176.094 0.136 0.000 1.023 30 V CA -0.320 62.015 62.300 0.059 0.000 0.857 30 V CB 1.433 33.275 31.823 0.031 0.000 0.985 30 V HN 0.781 nan 8.190 nan 0.000 0.443 31 S N 4.577 120.333 115.700 0.093 0.000 2.541 31 S HA 0.844 5.314 4.470 -0.000 0.000 0.283 31 S C -0.833 173.847 174.600 0.134 0.000 1.196 31 S CA -0.452 57.797 58.200 0.082 0.000 1.062 31 S CB 0.970 64.161 63.200 -0.015 0.000 1.009 31 S HN 0.792 nan 8.310 nan 0.000 0.502 32 Y N -0.432 119.802 120.300 -0.109 0.000 2.677 32 Y HA 0.560 5.110 4.550 0.000 0.000 0.334 32 Y C -1.354 174.504 175.900 -0.071 0.000 1.196 32 Y CA -1.376 56.628 58.100 -0.160 0.000 1.059 32 Y CB 0.697 39.108 38.460 -0.082 0.000 1.315 32 Y HN 0.495 nan 8.280 nan 0.000 0.455 33 H N 2.116 121.188 119.070 0.003 0.000 2.467 33 H HA 0.287 4.843 4.556 -0.000 0.000 0.326 33 H C -0.639 174.734 175.328 0.076 0.000 1.094 33 H CA -0.892 55.115 56.048 -0.067 0.000 1.253 33 H CB 1.432 31.183 29.762 -0.019 0.000 1.439 33 H HN 0.850 nan 8.280 nan 0.000 0.479 34 D N 0.956 121.441 120.400 0.142 0.000 2.249 34 D HA -0.044 4.596 4.640 -0.000 0.000 0.269 34 D C 0.804 177.190 176.300 0.144 0.000 1.220 34 D CA -0.219 53.902 54.000 0.202 0.000 1.016 34 D CB 0.508 41.392 40.800 0.140 0.000 1.133 34 D HN 0.428 nan 8.370 nan 0.000 0.533 35 Q N -1.517 118.347 119.800 0.107 0.000 2.320 35 Q HA 0.023 4.363 4.340 -0.000 0.000 0.201 35 Q C 0.920 176.946 176.000 0.044 0.000 0.910 35 Q CA 0.199 56.047 55.803 0.075 0.000 0.946 35 Q CB 0.307 29.085 28.738 0.067 0.000 1.062 35 Q HN 0.436 nan 8.270 nan 0.000 0.503 36 Q N -0.631 119.187 119.800 0.031 0.000 2.282 36 Q HA 0.128 4.468 4.340 -0.000 0.000 0.206 36 Q C 0.928 176.914 176.000 -0.023 0.000 0.878 36 Q CA 0.651 56.457 55.803 0.004 0.000 0.944 36 Q CB 0.669 29.406 28.738 -0.002 0.000 1.100 36 Q HN 0.477 nan 8.270 nan 0.000 0.509 37 G N 0.297 109.085 108.800 -0.020 0.000 2.225 37 G HA2 -0.282 3.677 3.960 -0.000 0.000 0.254 37 G HA3 -0.282 3.677 3.960 -0.000 0.000 0.254 37 G C -0.036 174.737 174.900 -0.211 0.000 0.988 37 G CA 0.134 45.177 45.100 -0.095 0.000 0.625 37 G HN 0.339 nan 8.290 nan 0.000 0.527 38 N N 1.573 120.199 118.700 -0.123 0.000 2.407 38 N HA 0.480 5.220 4.740 -0.000 0.000 0.250 38 N C 0.820 176.262 175.510 -0.112 0.000 1.236 38 N CA 0.832 53.803 53.050 -0.132 0.000 0.879 38 N CB 0.920 39.358 38.487 -0.081 0.000 1.088 38 N HN 0.830 nan 8.380 nan 0.000 0.450 42 I N 1.361 122.039 120.570 0.180 0.000 2.722 42 I HA 0.394 4.563 4.170 -0.000 0.000 0.295 42 I C -1.178 174.985 176.117 0.077 0.000 1.161 42 I CA -0.804 60.581 61.300 0.140 0.000 1.032 42 I CB 2.091 40.193 38.000 0.169 0.000 1.244 42 I HN 0.604 nan 8.210 nan 0.000 0.421 43 N N 5.206 123.935 118.700 0.049 0.000 2.412 43 N HA 0.031 4.771 4.740 -0.000 0.000 0.254 43 N C 0.863 176.386 175.510 0.022 0.000 1.232 43 N CA 0.275 53.343 53.050 0.030 0.000 0.880 43 N CB 0.700 39.200 38.487 0.022 0.000 1.076 43 N HN 0.527 nan 8.380 nan 0.000 0.458 44 R N 1.727 122.236 120.500 0.016 0.000 2.096 44 R HA -0.177 4.163 4.340 -0.000 0.000 0.235 44 R C 0.833 177.135 176.300 0.003 0.000 1.127 44 R CA 1.393 57.497 56.100 0.007 0.000 0.968 44 R CB -0.077 30.226 30.300 0.005 0.000 0.861 44 R HN 0.586 nan 8.270 nan 0.000 0.440 45 D N 0.594 120.997 120.400 0.005 0.000 2.228 45 D HA -0.179 4.461 4.640 -0.000 0.000 0.203 45 D C 0.851 177.153 176.300 0.002 0.000 0.988 45 D CA 1.323 55.326 54.000 0.004 0.000 0.864 45 D CB -0.192 40.611 40.800 0.005 0.000 0.928 45 D HN 0.242 nan 8.370 nan 0.000 0.469 46 D N -0.862 119.540 120.400 0.003 0.000 2.355 46 D HA 0.023 4.663 4.640 -0.000 0.000 0.218 46 D C -0.077 176.217 176.300 -0.009 0.000 1.004 46 D CA 0.109 54.110 54.000 0.001 0.000 0.880 46 D CB 0.542 41.346 40.800 0.008 0.000 0.911 46 D HN 0.068 nan 8.370 nan 0.000 0.528 47 V N 0.858 120.764 119.914 -0.013 0.000 2.439 47 V HA 0.164 4.283 4.120 -0.000 0.000 0.282 47 V C 1.066 177.150 176.094 -0.017 0.000 1.039 47 V CA -0.107 62.178 62.300 -0.024 0.000 0.913 47 V CB 1.906 33.708 31.823 -0.034 0.000 0.983 47 V HN -0.053 nan 8.190 nan 0.000 0.460 48 S N 2.957 118.646 115.700 -0.018 0.000 2.502 48 S HA 0.213 4.682 4.470 -0.000 0.000 0.228 48 S C 0.294 174.887 174.600 -0.010 0.000 1.061 48 S CA 0.019 58.212 58.200 -0.011 0.000 0.935 48 S CB 0.290 63.484 63.200 -0.010 0.000 0.809 48 S HN 0.816 nan 8.310 nan 0.000 0.510 49 Q N 0.721 120.512 119.800 -0.014 0.000 2.268 49 Q HA 0.436 4.776 4.340 -0.000 0.000 0.266 49 Q C -1.699 174.298 176.000 -0.006 0.000 1.006 49 Q CA -0.326 55.473 55.803 -0.008 0.000 0.824 49 Q CB 2.086 30.820 28.738 -0.006 0.000 1.306 49 Q HN 0.151 nan 8.270 nan 0.000 0.424 50 I N 4.000 124.575 120.570 0.009 0.000 2.307 50 I HA 0.380 4.550 4.170 -0.000 0.000 0.289 50 I C -0.249 175.901 176.117 0.056 0.000 1.021 50 I CA -0.331 60.991 61.300 0.036 0.000 1.224 50 I CB 0.627 38.656 38.000 0.047 0.000 1.376 50 I HN 0.594 nan 8.210 nan 0.000 0.470 51 I N 5.748 126.348 120.570 0.050 0.000 2.339 51 I HA 0.260 4.430 4.170 -0.000 0.000 0.290 51 I C 0.481 176.577 176.117 -0.036 0.000 0.994 51 I CA -0.474 60.833 61.300 0.010 0.000 1.191 51 I CB 1.582 39.576 38.000 -0.011 0.000 1.343 51 I HN 0.547 nan 8.210 nan 0.000 0.458 52 E N 7.056 127.188 120.200 -0.112 0.000 2.174 52 E HA 0.341 4.691 4.350 -0.000 0.000 0.282 52 E C -0.714 175.730 176.600 -0.259 0.000 0.992 52 E CA -0.784 55.389 56.400 -0.379 0.000 0.803 52 E CB 0.893 30.348 29.700 -0.408 0.000 1.090 52 E HN 0.462 nan 8.360 nan 0.000 0.396 53 R N 4.894 125.223 120.500 -0.286 0.000 2.230 53 R HA 0.287 4.626 4.340 -0.000 0.000 0.337 53 R C -0.201 175.982 176.300 -0.195 0.000 1.063 53 R CA -0.488 55.514 56.100 -0.164 0.000 0.935 53 R CB 0.575 30.809 30.300 -0.109 0.000 1.121 53 R HN 0.470 nan 8.270 nan 0.000 0.486 54 L N 2.268 123.392 121.223 -0.165 0.000 2.490 54 L HA 0.060 4.400 4.340 -0.000 0.000 0.274 54 L C 0.863 177.509 176.870 -0.373 0.000 1.201 54 L CA 0.507 55.182 54.840 -0.274 0.000 0.869 54 L CB 0.220 42.121 42.059 -0.263 0.000 1.123 54 L HN 0.514 nan 8.230 nan 0.000 0.484 55 E N 2.839 122.806 120.200 -0.388 0.000 2.283 55 E HA 0.217 4.567 4.350 -0.000 0.000 0.278 55 E C -1.054 175.234 176.600 -0.519 0.000 1.027 55 E CA -0.533 55.696 56.400 -0.285 0.000 0.843 55 E CB 0.665 30.300 29.700 -0.109 0.000 1.062 55 E HN 0.435 nan 8.360 nan 0.000 0.401 56 H N 2.783 121.842 119.070 -0.018 0.000 2.667 56 H HA 0.287 4.843 4.556 -0.001 0.000 0.353 56 H C -1.079 174.262 175.328 0.021 0.000 1.072 56 H CA -0.763 55.254 56.048 -0.052 0.000 1.214 56 H CB 1.443 31.206 29.762 0.001 0.000 1.600 56 H HN 0.622 nan 8.280 nan 0.000 0.527 57 H N 0.091 119.261 119.070 0.166 0.000 3.017 57 H HA 0.598 5.154 4.556 -0.000 0.000 0.340 57 H C -1.371 173.938 175.328 -0.033 0.000 1.014 57 H CA -0.545 55.545 56.048 0.071 0.000 1.341 57 H CB 0.955 30.713 29.762 -0.006 0.000 1.739 57 H HN 0.585 nan 8.280 nan 0.000 0.506 58 H N 0.000 119.168 119.070 0.164 0.000 2.539 58 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 58 H CA 0.000 56.113 56.048 0.109 0.000 1.023 58 H CB 0.000 29.792 29.762 0.050 0.000 1.292 58 H HN 0.000 nan 8.280 nan 0.000 0.496