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_E DATA FIRST_RESID 2 DATA SEQUENCE SSDYVXATKD GRXILTDGKP EIDDDTGLVS YHDXXXXAXQ INRDDVSQII DATA SEQUENCE ERLEHH 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 0.000 174.579 174.600 -0.035 0.000 1.055 2 S CA 0.000 58.205 58.200 0.009 0.000 1.107 2 S CB 0.000 63.229 63.200 0.049 0.000 0.593 3 S N 2.603 118.266 115.700 -0.061 0.000 2.528 3 S HA 0.347 4.816 4.470 -0.001 0.000 0.277 3 S C -0.023 174.485 174.600 -0.153 0.000 1.297 3 S CA -0.167 57.938 58.200 -0.159 0.000 1.052 3 S CB 0.655 63.717 63.200 -0.230 0.000 0.917 3 S HN 0.582 nan 8.310 nan 0.000 0.492 4 D N 0.734 121.019 120.400 -0.192 0.000 2.354 4 D HA 0.322 4.961 4.640 -0.001 0.000 0.247 4 D C -1.108 175.021 176.300 -0.285 0.000 1.138 4 D CA 0.043 53.977 54.000 -0.110 0.000 0.958 4 D CB 0.620 41.381 40.800 -0.065 0.000 1.144 4 D HN 0.435 nan 8.370 nan 0.000 0.458 5 Y N -0.235 120.066 120.300 0.002 0.000 2.512 5 Y HA 0.441 4.991 4.550 -0.000 0.000 0.348 5 Y C 0.122 176.013 175.900 -0.015 0.000 0.990 5 Y CA -0.609 57.486 58.100 -0.007 0.000 1.033 5 Y CB 2.059 40.517 38.460 -0.003 0.000 1.259 5 Y HN 0.039 nan 8.280 nan 0.000 0.461 9 T N -0.570 113.966 114.554 -0.030 0.000 2.948 9 T HA 0.567 4.916 4.350 -0.001 0.000 0.285 9 T C 0.906 175.597 174.700 -0.015 0.000 1.019 9 T CA -0.292 61.792 62.100 -0.026 0.000 1.013 9 T CB 1.376 70.229 68.868 -0.025 0.000 1.117 9 T HN 0.569 nan 8.240 nan 0.000 0.533 10 K N 0.192 120.585 120.400 -0.011 0.000 2.097 10 K HA -0.065 4.254 4.320 -0.001 0.000 0.205 10 K C 1.564 178.161 176.600 -0.004 0.000 1.050 10 K CA 1.467 57.750 56.287 -0.007 0.000 0.938 10 K CB -0.129 32.368 32.500 -0.005 0.000 0.718 10 K HN 0.791 nan 8.250 nan 0.000 0.442 11 D N -0.492 119.906 120.400 -0.004 0.000 2.363 11 D HA -0.021 4.618 4.640 -0.001 0.000 0.226 11 D C 0.817 177.116 176.300 -0.002 0.000 1.020 11 D CA 0.790 54.789 54.000 -0.001 0.000 0.892 11 D CB 0.035 40.836 40.800 0.001 0.000 0.900 11 D HN 0.254 nan 8.370 nan 0.000 0.531 12 G N 0.188 108.986 108.800 -0.004 0.000 2.142 12 G HA2 -0.286 3.673 3.960 -0.001 0.000 0.225 12 G HA3 -0.286 3.673 3.960 -0.001 0.000 0.225 12 G C 0.183 175.081 174.900 -0.004 0.000 1.015 12 G CA -0.063 45.034 45.100 -0.004 0.000 0.716 12 G HN 0.478 nan 8.290 nan 0.000 0.508 16 L N 7.089 128.325 121.223 0.023 0.000 2.281 16 L HA 0.665 5.005 4.340 -0.001 0.000 0.285 16 L C 0.513 177.444 176.870 0.101 0.000 1.074 16 L CA 0.699 55.570 54.840 0.052 0.000 0.817 16 L CB 1.162 43.255 42.059 0.057 0.000 1.168 16 L HN 0.762 nan 8.230 nan 0.000 0.434 17 T N 0.184 114.808 114.554 0.116 0.000 2.919 17 T HA 0.461 4.810 4.350 -0.001 0.000 0.282 17 T C -0.597 174.208 174.700 0.175 0.000 1.020 17 T CA -0.819 61.396 62.100 0.192 0.000 0.994 17 T CB 1.397 70.376 68.868 0.186 0.000 1.180 17 T HN 0.504 nan 8.240 nan 0.000 0.566 18 D N -0.295 120.213 120.400 0.180 0.000 2.472 18 D HA 0.550 5.189 4.640 -0.001 0.000 0.234 18 D C 0.637 177.016 176.300 0.132 0.000 1.088 18 D CA 0.994 55.078 54.000 0.141 0.000 0.882 18 D CB -0.002 40.861 40.800 0.106 0.000 1.037 18 D HN 1.198 nan 8.370 nan 0.000 0.520 19 G N 3.087 111.997 108.800 0.183 0.000 2.710 19 G HA2 -0.183 3.776 3.960 -0.001 0.000 0.668 19 G HA3 -0.183 3.776 3.960 -0.001 0.000 0.668 19 G C -0.379 174.517 174.900 -0.007 0.000 1.320 19 G CA -0.494 44.709 45.100 0.172 0.000 0.860 19 G HN 0.651 nan 8.290 nan 0.000 0.538 20 K N 0.722 120.921 120.400 -0.336 0.000 2.448 20 K HA 0.370 4.689 4.320 -0.001 0.000 0.278 20 K C -1.965 174.381 176.600 -0.423 0.000 1.009 20 K CA -0.596 55.127 56.287 -0.939 0.000 0.995 20 K CB 0.224 32.300 32.500 -0.707 0.000 0.917 20 K HN 0.261 nan 8.250 nan 0.000 0.481 21 P HA 0.070 nan 4.420 nan 0.000 0.275 21 P C -1.341 175.895 177.300 -0.107 0.000 1.228 21 P CA -0.081 62.933 63.100 -0.144 0.000 0.786 21 P CB 0.611 32.228 31.700 -0.139 0.000 0.927 22 E N 2.365 122.552 120.200 -0.022 0.000 2.035 22 E HA 0.270 4.620 4.350 -0.001 0.000 0.271 22 E C -0.315 176.282 176.600 -0.003 0.000 0.953 22 E CA -0.311 56.079 56.400 -0.017 0.000 0.777 22 E CB 0.391 30.095 29.700 0.006 0.000 1.104 22 E HN 0.380 nan 8.360 nan 0.000 0.408 23 I N 2.451 123.009 120.570 -0.019 0.000 2.352 23 I HA 0.096 4.265 4.170 -0.001 0.000 0.290 23 I C 0.075 176.189 176.117 -0.005 0.000 1.036 23 I CA -0.311 60.983 61.300 -0.010 0.000 1.336 23 I CB 0.595 38.585 38.000 -0.016 0.000 1.407 23 I HN 0.332 nan 8.210 nan 0.000 0.497 24 D N 5.685 126.086 120.400 0.001 0.000 2.472 24 D HA 0.151 4.791 4.640 -0.001 0.000 0.234 24 D C 0.560 176.860 176.300 0.001 0.000 1.088 24 D CA -0.354 53.646 54.000 0.001 0.000 0.882 24 D CB 0.912 41.714 40.800 0.003 0.000 1.037 24 D HN 0.352 nan 8.370 nan 0.000 0.520 25 D N 1.860 122.259 120.400 -0.000 0.000 2.263 25 D HA -0.129 4.510 4.640 -0.001 0.000 0.208 25 D C 0.919 177.220 176.300 0.000 0.000 0.971 25 D CA 0.793 54.793 54.000 -0.000 0.000 0.867 25 D CB 0.378 41.178 40.800 -0.001 0.000 0.929 25 D HN 0.501 nan 8.370 nan 0.000 0.492 26 D N -0.843 119.558 120.400 0.000 0.000 2.234 26 D HA -0.054 4.585 4.640 -0.001 0.000 0.205 26 D C 1.953 178.254 176.300 0.001 0.000 0.962 26 D CA 1.210 55.211 54.000 0.001 0.000 0.855 26 D CB 0.119 40.919 40.800 0.000 0.000 0.951 26 D HN 0.360 nan 8.370 nan 0.000 0.500 27 T N -4.326 110.229 114.554 0.002 0.000 2.971 27 T HA 0.361 4.710 4.350 -0.001 0.000 0.252 27 T C 1.638 176.340 174.700 0.003 0.000 1.022 27 T CA 0.621 62.722 62.100 0.002 0.000 0.980 27 T CB 0.998 69.868 68.868 0.002 0.000 1.044 27 T HN 0.122 nan 8.240 nan 0.000 0.501 28 G N 1.541 110.343 108.800 0.004 0.000 2.148 28 G HA2 -0.189 3.771 3.960 -0.001 0.000 0.254 28 G HA3 -0.189 3.771 3.960 -0.001 0.000 0.254 28 G C -0.151 174.754 174.900 0.009 0.000 0.981 28 G CA 0.255 45.358 45.100 0.005 0.000 0.670 28 G HN 0.628 nan 8.290 nan 0.000 0.528 29 L N 0.701 121.930 121.223 0.011 0.000 2.307 29 L HA 0.613 4.953 4.340 -0.001 0.000 0.284 29 L C 0.291 177.177 176.870 0.026 0.000 1.023 29 L CA -1.205 53.646 54.840 0.018 0.000 0.810 29 L CB 2.019 44.086 42.059 0.013 0.000 1.231 29 L HN -0.059 nan 8.230 nan 0.000 0.423 30 V N 1.780 121.721 119.914 0.045 0.000 2.394 30 V HA 0.380 4.500 4.120 -0.001 0.000 0.282 30 V C 0.219 176.388 176.094 0.124 0.000 1.031 30 V CA -0.553 61.784 62.300 0.061 0.000 0.881 30 V CB 1.465 33.312 31.823 0.040 0.000 0.982 30 V HN 0.870 nan 8.190 nan 0.000 0.451 31 S N 5.064 120.827 115.700 0.105 0.000 2.454 31 S HA 0.879 5.348 4.470 -0.001 0.000 0.306 31 S C -0.905 173.797 174.600 0.169 0.000 1.100 31 S CA -0.660 57.594 58.200 0.089 0.000 1.087 31 S CB 1.265 64.478 63.200 0.021 0.000 1.019 31 S HN 0.917 nan 8.310 nan 0.000 0.480 32 Y N -0.830 119.431 120.300 -0.064 0.000 2.670 32 Y HA 0.763 5.316 4.550 0.004 0.000 0.334 32 Y C -1.276 174.555 175.900 -0.114 0.000 1.185 32 Y CA -1.380 56.701 58.100 -0.032 0.000 1.053 32 Y CB 0.873 39.319 38.460 -0.023 0.000 1.298 32 Y HN 0.718 nan 8.280 nan 0.000 0.459 33 H N 0.429 119.536 119.070 0.062 0.000 2.637 33 H HA 0.398 4.950 4.556 -0.006 0.000 0.363 33 H C -1.083 174.305 175.328 0.101 0.000 1.131 33 H CA -0.637 55.397 56.048 -0.023 0.000 1.183 33 H CB 1.533 31.291 29.762 -0.006 0.000 1.637 33 H HN 0.691 nan 8.280 nan 0.000 0.531 42 I N 1.927 122.612 120.570 0.192 0.000 2.656 42 I HA 0.455 4.624 4.170 -0.001 0.000 0.292 42 I C -1.401 174.760 176.117 0.073 0.000 1.144 42 I CA -0.903 60.482 61.300 0.141 0.000 1.038 42 I CB 2.169 40.271 38.000 0.169 0.000 1.244 42 I HN 0.759 nan 8.210 nan 0.000 0.420 43 N N 5.499 124.225 118.700 0.042 0.000 2.458 43 N HA 0.070 4.809 4.740 -0.001 0.000 0.258 43 N C 0.858 176.378 175.510 0.016 0.000 1.219 43 N CA 0.154 53.218 53.050 0.024 0.000 0.902 43 N CB 0.657 39.153 38.487 0.016 0.000 1.076 43 N HN 0.525 nan 8.380 nan 0.000 0.455 44 R N 1.200 121.706 120.500 0.011 0.000 2.249 44 R HA -0.184 4.156 4.340 -0.001 0.000 0.230 44 R C 0.580 176.879 176.300 -0.001 0.000 1.121 44 R CA 1.194 57.295 56.100 0.002 0.000 0.997 44 R CB 0.073 30.374 30.300 0.002 0.000 0.867 44 R HN 0.579 nan 8.270 nan 0.000 0.465 45 D N 0.417 120.818 120.400 0.002 0.000 2.183 45 D HA -0.125 4.514 4.640 -0.001 0.000 0.203 45 D C 0.630 176.929 176.300 -0.001 0.000 0.969 45 D CA 1.058 55.058 54.000 0.001 0.000 0.842 45 D CB -0.001 40.800 40.800 0.003 0.000 0.957 45 D HN 0.205 nan 8.370 nan 0.000 0.484 46 D N -0.391 120.009 120.400 -0.000 0.000 2.340 46 D HA 0.030 4.670 4.640 -0.001 0.000 0.220 46 D C -0.159 176.134 176.300 -0.013 0.000 1.039 46 D CA 0.096 54.094 54.000 -0.003 0.000 0.866 46 D CB 0.936 41.738 40.800 0.003 0.000 0.913 46 D HN 0.070 nan 8.370 nan 0.000 0.523 47 V N 1.886 121.790 119.914 -0.016 0.000 2.334 47 V HA 0.086 4.205 4.120 -0.001 0.000 0.281 47 V C 1.351 177.434 176.094 -0.019 0.000 1.016 47 V CA -0.236 62.047 62.300 -0.027 0.000 0.832 47 V CB 1.574 33.374 31.823 -0.039 0.000 0.999 47 V HN 0.073 nan 8.190 nan 0.000 0.439 48 S N 3.660 119.349 115.700 -0.018 0.000 2.404 48 S HA 0.197 4.666 4.470 -0.001 0.000 0.223 48 S C 0.525 175.119 174.600 -0.010 0.000 1.040 48 S CA -0.009 58.184 58.200 -0.012 0.000 0.957 48 S CB 0.186 63.380 63.200 -0.010 0.000 0.826 48 S HN 0.701 nan 8.310 nan 0.000 0.491 49 Q N 0.007 119.799 119.800 -0.013 0.000 2.289 49 Q HA 0.562 4.901 4.340 -0.001 0.000 0.270 49 Q C -2.064 173.934 176.000 -0.003 0.000 1.038 49 Q CA -0.568 55.232 55.803 -0.005 0.000 0.812 49 Q CB 2.202 30.938 28.738 -0.003 0.000 1.300 49 Q HN 0.249 nan 8.270 nan 0.000 0.427 50 I N 3.097 123.675 120.570 0.014 0.000 2.321 50 I HA 0.347 4.517 4.170 -0.001 0.000 0.291 50 I C -0.481 175.677 176.117 0.068 0.000 0.998 50 I CA -0.090 61.236 61.300 0.043 0.000 1.227 50 I CB 1.093 39.126 38.000 0.055 0.000 1.368 50 I HN 0.449 nan 8.210 nan 0.000 0.466 51 I N 5.678 126.293 120.570 0.075 0.000 2.354 51 I HA 0.347 4.517 4.170 -0.001 0.000 0.292 51 I C 0.124 176.241 176.117 -0.001 0.000 0.989 51 I CA -0.601 60.719 61.300 0.033 0.000 1.188 51 I CB 1.330 39.332 38.000 0.002 0.000 1.342 51 I HN 0.558 nan 8.210 nan 0.000 0.457 52 E N 7.371 127.519 120.200 -0.088 0.000 2.063 52 E HA 0.300 4.649 4.350 -0.001 0.000 0.265 52 E C -0.726 175.706 176.600 -0.279 0.000 0.919 52 E CA -0.765 55.418 56.400 -0.361 0.000 0.756 52 E CB 0.720 30.243 29.700 -0.295 0.000 1.120 52 E HN 0.483 nan 8.360 nan 0.000 0.414 53 R N 4.759 125.081 120.500 -0.296 0.000 2.210 53 R HA 0.269 4.608 4.340 -0.001 0.000 0.338 53 R C 0.071 176.237 176.300 -0.223 0.000 1.062 53 R CA -0.320 55.672 56.100 -0.181 0.000 0.902 53 R CB 0.567 30.796 30.300 -0.119 0.000 1.050 53 R HN 0.443 nan 8.270 nan 0.000 0.461 54 L N 1.880 122.992 121.223 -0.186 0.000 2.472 54 L HA 0.199 4.538 4.340 -0.001 0.000 0.260 54 L C 0.526 177.190 176.870 -0.343 0.000 1.209 54 L CA -0.125 54.552 54.840 -0.272 0.000 0.817 54 L CB 0.407 42.301 42.059 -0.275 0.000 1.106 54 L HN 0.474 nan 8.230 nan 0.000 0.479 55 E N -0.698 119.228 120.200 -0.456 0.000 2.195 55 E HA 0.403 4.752 4.350 -0.001 0.000 0.271 55 E C -1.542 174.661 176.600 -0.662 0.000 0.923 55 E CA -0.517 55.651 56.400 -0.386 0.000 0.790 55 E CB 1.241 30.808 29.700 -0.222 0.000 1.155 55 E HN 0.389 nan 8.360 nan 0.000 0.402 56 H N 1.407 120.409 119.070 -0.113 0.000 2.744 56 H HA 0.328 4.884 4.556 -0.001 0.000 0.339 56 H C -0.699 174.621 175.328 -0.014 0.000 1.004 56 H CA -0.612 55.364 56.048 -0.119 0.000 1.257 56 H CB 0.898 30.626 29.762 -0.057 0.000 1.552 56 H HN 0.539 nan 8.280 nan 0.000 0.522 57 H N 0.000 119.121 119.070 0.084 0.000 0.000 57 H HA 0.000 4.555 4.556 -0.002 0.000 0.000 57 H CA 0.000 56.077 56.048 0.049 0.000 0.000 57 H CB 0.000 29.777 29.762 0.025 0.000 0.000 57 H HN 0.000 nan 8.280 nan 0.000 0.000