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 1egf_1_A DATA FIRST_RESID 1 DATA SEQUENCE NSYPGcPSSY DGYcLNGGVc MHIESLDSYT cNcVIGYSGD RcQTRDLRWW DATA SEQUENCE ELR 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 1 N HA 0.000 nan 4.740 nan 0.000 0.220 1 N C 0.000 175.476 175.510 -0.057 0.000 1.280 1 N CA 0.000 53.025 53.050 -0.041 0.000 0.885 1 N CB 0.000 38.472 38.487 -0.026 0.000 1.341 2 S N 0.536 116.219 115.700 -0.028 0.000 2.472 2 S HA 0.637 5.074 4.470 -0.055 0.000 0.303 2 S C -1.795 172.828 174.600 0.037 0.000 1.099 2 S CA -0.385 57.800 58.200 -0.025 0.000 1.077 2 S CB 0.789 63.974 63.200 -0.026 0.000 1.031 2 S HN 0.462 nan 8.310 nan 0.000 0.487 3 Y N 4.030 124.257 120.300 -0.123 0.000 2.441 3 Y HA 0.448 4.961 4.550 -0.062 0.000 0.334 3 Y C -2.926 172.962 175.900 -0.020 0.000 1.061 3 Y CA -2.190 55.869 58.100 -0.068 0.000 1.032 3 Y CB 1.893 40.302 38.460 -0.086 0.000 1.266 3 Y HN 0.387 nan 8.280 nan 0.000 0.441 4 P HA 0.415 nan 4.420 nan 0.000 0.275 4 P C -0.500 176.912 177.300 0.188 0.000 1.276 4 P CA 0.456 63.532 63.100 -0.040 0.000 0.782 4 P CB 0.736 32.344 31.700 -0.154 0.000 0.851 5 G N 1.233 110.247 108.800 0.356 0.000 2.667 5 G HA2 0.489 4.416 3.960 -0.055 0.000 0.294 5 G HA3 0.489 4.416 3.960 -0.055 0.000 0.294 5 G C -1.878 173.308 174.900 0.477 0.000 1.467 5 G CA -0.482 44.893 45.100 0.459 0.000 0.852 5 G HN 0.531 nan 8.290 nan 0.000 0.521 6 c N 2.999 121.788 118.600 0.315 0.000 3.033 6 c HA 0.486 5.024 4.570 -0.055 0.000 0.385 6 c C -2.259 171.824 174.090 -0.012 0.000 0.945 6 c CA -1.041 55.349 56.329 0.102 0.000 1.252 6 c CB -0.476 42.089 42.510 0.092 0.000 1.553 6 c HN 0.805 nan 8.230 nan 0.000 0.563 7 P HA 0.390 nan 4.420 nan 0.000 0.279 7 P C 0.430 177.686 177.300 -0.074 0.000 1.282 7 P CA -0.095 62.924 63.100 -0.135 0.000 0.788 7 P CB 0.739 32.291 31.700 -0.246 0.000 1.139 8 S N -1.113 114.544 115.700 -0.072 0.000 2.660 8 S HA 0.046 4.484 4.470 -0.055 0.000 0.227 8 S C 1.444 175.998 174.600 -0.076 0.000 0.948 8 S CA -0.029 58.150 58.200 -0.035 0.000 0.948 8 S CB -0.568 62.616 63.200 -0.026 0.000 0.779 8 S HN 0.348 nan 8.310 nan 0.000 0.487 9 S N 0.680 116.268 115.700 -0.188 0.000 2.489 9 S HA 0.100 4.537 4.470 -0.055 0.000 0.228 9 S C 0.832 175.260 174.600 -0.286 0.000 0.995 9 S CA 0.662 58.690 58.200 -0.287 0.000 0.934 9 S CB -0.047 62.880 63.200 -0.455 0.000 0.771 9 S HN 0.550 nan 8.310 nan 0.000 0.522 10 Y N 1.329 121.595 120.300 -0.057 0.000 2.612 10 Y HA 0.335 4.875 4.550 -0.017 0.000 0.230 10 Y C 0.366 176.284 175.900 0.030 0.000 0.993 10 Y CA -0.245 57.878 58.100 0.038 0.000 1.082 10 Y CB 0.407 38.973 38.460 0.177 0.000 1.037 10 Y HN -0.011 nan 8.280 nan 0.000 0.471 11 D N -1.985 118.577 120.400 0.271 0.000 3.391 11 D HA 0.090 4.698 4.640 -0.055 0.000 0.118 11 D C -0.241 176.119 176.300 0.099 0.000 0.838 11 D CA 0.592 54.666 54.000 0.125 0.000 1.987 11 D CB -0.368 40.478 40.800 0.076 0.000 0.979 11 D HN 0.619 nan 8.370 nan 0.000 0.907 12 G N 2.269 111.126 108.800 0.096 0.000 2.421 12 G HA2 -0.398 3.529 3.960 -0.055 0.000 0.300 12 G HA3 -0.398 3.529 3.960 -0.055 0.000 0.300 12 G C 1.031 175.976 174.900 0.075 0.000 0.974 12 G CA 0.958 46.099 45.100 0.069 0.000 1.062 12 G HN 0.625 nan 8.290 nan 0.000 0.514 13 Y N -0.744 119.533 120.300 -0.039 0.000 2.221 13 Y HA -0.308 4.168 4.550 -0.124 0.000 0.280 13 Y C 2.232 178.085 175.900 -0.078 0.000 1.225 13 Y CA 1.814 59.851 58.100 -0.104 0.000 1.191 13 Y CB -0.021 38.307 38.460 -0.220 0.000 0.964 13 Y HN 0.565 nan 8.280 nan 0.000 0.530 14 c N 1.816 120.481 118.600 0.109 0.000 2.273 14 c HA 0.627 5.165 4.570 -0.055 0.000 0.328 14 c C -0.394 173.690 174.090 -0.010 0.000 1.275 14 c CA -1.381 54.971 56.329 0.039 0.000 1.704 14 c CB -0.661 41.874 42.510 0.042 0.000 2.326 14 c HN 0.189 nan 8.230 nan 0.000 0.517 15 L N 2.664 123.862 121.223 -0.043 0.000 2.283 15 L HA 0.727 5.034 4.340 -0.055 0.000 0.259 15 L C 0.392 177.195 176.870 -0.112 0.000 1.027 15 L CA -0.416 54.387 54.840 -0.062 0.000 0.828 15 L CB 0.576 42.603 42.059 -0.053 0.000 1.380 15 L HN 0.749 nan 8.230 nan 0.000 0.425 16 N N -0.813 117.803 118.700 -0.140 0.000 1.678 16 N HA -0.137 4.570 4.740 -0.055 0.000 0.212 16 N C 0.430 175.793 175.510 -0.245 0.000 1.147 16 N CA 1.685 54.580 53.050 -0.258 0.000 4.069 16 N CB -1.115 37.092 38.487 -0.467 0.000 0.680 16 N HN 1.330 nan 8.380 nan 0.000 0.280 17 G N -0.074 108.611 108.800 -0.192 0.000 2.733 17 G HA2 0.553 4.481 3.960 -0.055 0.000 0.223 17 G HA3 0.553 4.481 3.960 -0.055 0.000 0.223 17 G C -0.542 174.296 174.900 -0.103 0.000 3.546 17 G CA 0.061 45.080 45.100 -0.135 0.000 0.654 17 G HN 0.783 nan 8.290 nan 0.000 0.432 18 G N -0.528 108.231 108.800 -0.068 0.000 2.704 18 G HA2 0.826 4.753 3.960 -0.055 0.000 0.293 18 G HA3 0.826 4.753 3.960 -0.055 0.000 0.293 18 G C -0.480 174.407 174.900 -0.022 0.000 1.421 18 G CA -0.215 44.856 45.100 -0.049 0.000 0.870 18 G HN 1.010 nan 8.290 nan 0.000 0.492 19 V N -0.673 119.232 119.914 -0.016 0.000 3.170 19 V HA 0.547 4.634 4.120 -0.055 0.000 0.309 19 V C 0.284 176.387 176.094 0.016 0.000 1.071 19 V CA -0.798 61.502 62.300 0.000 0.000 1.063 19 V CB 1.582 33.403 31.823 -0.003 0.000 1.123 19 V HN 0.837 nan 8.190 nan 0.000 0.464 20 c N 4.569 123.185 118.600 0.027 0.000 2.382 20 c HA 0.913 5.451 4.570 -0.055 0.000 0.327 20 c C -0.190 173.928 174.090 0.046 0.000 1.250 20 c CA -0.512 55.839 56.329 0.037 0.000 1.707 20 c CB 0.368 42.906 42.510 0.046 0.000 2.272 20 c HN 0.950 nan 8.230 nan 0.000 0.506 21 M N 5.338 124.963 119.600 0.041 0.000 2.371 21 M HA 0.474 4.921 4.480 -0.055 0.000 0.287 21 M C -0.901 175.438 176.300 0.065 0.000 1.149 21 M CA -0.150 55.186 55.300 0.060 0.000 0.929 21 M CB 1.109 33.720 32.600 0.018 0.000 1.683 21 M HN 0.782 nan 8.290 nan 0.000 0.470 22 H N 3.430 122.464 119.070 -0.060 0.000 2.481 22 H HA 0.728 5.246 4.556 -0.063 0.000 0.339 22 H C -1.181 174.010 175.328 -0.230 0.000 1.131 22 H CA -0.718 55.103 56.048 -0.378 0.000 1.301 22 H CB 0.948 30.319 29.762 -0.652 0.000 1.476 22 H HN 0.855 nan 8.280 nan 0.000 0.529 23 I N 2.373 122.555 120.570 -0.647 0.000 2.750 23 I HA 0.165 4.302 4.170 -0.055 0.000 0.308 23 I C 0.631 176.359 176.117 -0.648 0.000 1.016 23 I CA -0.526 60.502 61.300 -0.453 0.000 1.098 23 I CB 2.071 39.931 38.000 -0.234 0.000 1.279 23 I HN 0.661 nan 8.210 nan 0.000 0.454 24 E N 0.996 120.989 120.200 -0.345 0.000 2.511 24 E HA -0.003 4.315 4.350 -0.055 0.000 0.209 24 E C 1.638 178.140 176.600 -0.164 0.000 0.986 24 E CA 0.036 56.270 56.400 -0.276 0.000 0.974 24 E CB 0.743 30.345 29.700 -0.165 0.000 1.030 24 E HN 0.707 nan 8.360 nan 0.000 0.490 25 S N 0.287 115.906 115.700 -0.136 0.000 2.419 25 S HA -0.043 4.394 4.470 -0.055 0.000 0.235 25 S C 1.266 175.828 174.600 -0.063 0.000 1.019 25 S CA 1.008 59.162 58.200 -0.077 0.000 0.982 25 S CB 0.231 63.397 63.200 -0.056 0.000 0.789 25 S HN 0.302 nan 8.310 nan 0.000 0.490 26 L N 0.079 121.253 121.223 -0.083 0.000 3.693 26 L HA 0.221 4.529 4.340 -0.055 0.000 0.357 26 L C -0.281 176.565 176.870 -0.041 0.000 1.330 26 L CA 0.175 54.990 54.840 -0.041 0.000 1.046 26 L CB 0.296 42.352 42.059 -0.004 0.000 1.407 26 L HN 0.136 nan 8.230 nan 0.000 0.614 27 D N -0.009 120.309 120.400 -0.135 0.000 2.911 27 D HA -0.198 4.410 4.640 -0.055 0.000 0.227 27 D C 0.247 176.592 176.300 0.076 0.000 1.164 27 D CA 1.284 55.204 54.000 -0.134 0.000 0.782 27 D CB -0.136 40.677 40.800 0.022 0.000 1.094 27 D HN 0.289 nan 8.370 nan 0.000 0.425 28 S N -0.973 114.697 115.700 -0.050 0.000 2.654 28 S HA 0.649 5.086 4.470 -0.055 0.000 0.283 28 S C -0.746 173.908 174.600 0.089 0.000 1.180 28 S CA -0.605 57.689 58.200 0.158 0.000 1.021 28 S CB 0.641 63.909 63.200 0.115 0.000 1.018 28 S HN 0.204 nan 8.310 nan 0.000 0.532 29 Y N 1.026 121.405 120.300 0.132 0.000 2.352 29 Y HA 0.504 5.011 4.550 -0.071 0.000 0.339 29 Y C 0.911 176.509 175.900 -0.504 0.000 0.992 29 Y CA -0.287 57.724 58.100 -0.149 0.000 1.100 29 Y CB 2.003 40.176 38.460 -0.479 0.000 1.192 29 Y HN 0.692 nan 8.280 nan 0.000 0.458 30 T N 1.401 115.839 114.554 -0.192 0.000 2.762 30 T HA 0.765 5.082 4.350 -0.055 0.000 0.272 30 T C -1.223 173.477 174.700 -0.000 0.000 0.982 30 T CA -0.370 61.717 62.100 -0.022 0.000 1.013 30 T CB 0.969 69.852 68.868 0.025 0.000 1.309 30 T HN 0.722 nan 8.240 nan 0.000 0.572 31 c N 2.089 120.756 118.600 0.112 0.000 3.239 31 c HA 0.766 5.304 4.570 -0.055 0.000 0.317 31 c C -1.504 172.589 174.090 0.004 0.000 1.310 31 c CA -0.915 55.465 56.329 0.085 0.000 1.371 31 c CB 1.631 44.250 42.510 0.183 0.000 1.714 31 c HN 1.033 nan 8.230 nan 0.000 0.473 32 N N 1.038 119.721 118.700 -0.028 0.000 2.296 32 N HA 0.617 5.324 4.740 -0.055 0.000 0.294 32 N C -0.680 174.770 175.510 -0.101 0.000 1.033 32 N CA -0.363 52.633 53.050 -0.089 0.000 0.839 32 N CB 1.095 39.539 38.487 -0.072 0.000 1.395 32 N HN 0.649 nan 8.380 nan 0.000 0.479 33 c N 0.780 119.277 118.600 -0.172 0.000 3.036 33 c HA 0.843 5.380 4.570 -0.055 0.000 0.227 33 c C 0.167 174.189 174.090 -0.113 0.000 2.998 33 c CA 0.119 56.373 56.329 -0.125 0.000 1.926 33 c CB 0.909 43.368 42.510 -0.085 0.000 3.074 33 c HN 0.720 nan 8.230 nan 0.000 0.408 34 V N -0.686 119.220 119.914 -0.012 0.000 3.165 34 V HA 0.565 4.652 4.120 -0.055 0.000 0.309 34 V C -0.473 175.812 176.094 0.319 0.000 1.267 34 V CA -0.919 61.441 62.300 0.100 0.000 1.067 34 V CB 0.919 32.801 31.823 0.098 0.000 1.082 34 V HN 0.766 nan 8.190 nan 0.000 0.451 35 I N 1.987 122.791 120.570 0.389 0.000 3.076 35 I HA 0.217 4.355 4.170 -0.055 0.000 0.321 35 I C 1.622 177.950 176.117 0.352 0.000 1.216 35 I CA 2.045 63.587 61.300 0.403 0.000 1.460 35 I CB -0.467 37.609 38.000 0.127 0.000 1.313 35 I HN 1.383 nan 8.210 nan 0.000 0.546 36 G N 4.810 113.770 108.800 0.265 0.000 2.159 36 G HA2 -0.288 3.639 3.960 -0.055 0.000 0.256 36 G HA3 -0.288 3.639 3.960 -0.055 0.000 0.256 36 G C -0.325 174.229 174.900 -0.575 0.000 0.977 36 G CA -0.172 44.839 45.100 -0.149 0.000 0.652 36 G HN 0.653 nan 8.290 nan 0.000 0.531 37 Y N -0.743 119.765 120.300 0.345 0.000 2.409 37 Y HA 0.565 5.066 4.550 -0.081 0.000 0.321 37 Y C 0.140 175.826 175.900 -0.357 0.000 1.209 37 Y CA -0.152 57.989 58.100 0.069 0.000 1.086 37 Y CB 1.644 40.106 38.460 0.002 0.000 1.320 37 Y HN 0.952 nan 8.280 nan 0.000 0.440 38 S N 1.042 116.529 115.700 -0.355 0.000 2.647 38 S HA 0.804 5.242 4.470 -0.055 0.000 0.276 38 S C -0.179 174.225 174.600 -0.328 0.000 1.184 38 S CA 0.342 58.093 58.200 -0.748 0.000 1.025 38 S CB 0.886 62.758 63.200 -2.214 0.000 1.238 38 S HN 2.266 nan 8.310 nan 0.000 0.472 39 G N 1.565 110.197 108.800 -0.281 0.000 2.601 39 G HA2 -0.139 3.788 3.960 -0.055 0.000 0.224 39 G HA3 -0.139 3.788 3.960 -0.055 0.000 0.224 39 G C 0.302 175.174 174.900 -0.045 0.000 1.171 39 G CA 0.696 45.750 45.100 -0.077 0.000 1.009 39 G HN 1.095 nan 8.290 nan 0.000 0.589 40 D N 1.216 121.610 120.400 -0.009 0.000 2.348 40 D HA 0.015 4.622 4.640 -0.055 0.000 0.216 40 D C 1.750 178.083 176.300 0.056 0.000 0.970 40 D CA 1.753 55.776 54.000 0.038 0.000 0.889 40 D CB 0.159 40.967 40.800 0.013 0.000 0.912 40 D HN 0.687 nan 8.370 nan 0.000 0.524 41 R N -1.989 118.500 120.500 -0.017 0.000 5.688 41 R HA 0.180 4.487 4.340 -0.055 0.000 0.079 41 R C 0.832 177.102 176.300 -0.051 0.000 0.720 41 R CA -0.150 55.944 56.100 -0.010 0.000 0.966 41 R CB 0.282 30.551 30.300 -0.053 0.000 1.103 41 R HN 0.032 nan 8.270 nan 0.000 0.388 42 c N 0.805 119.385 118.600 -0.034 0.000 3.692 42 c HA 0.287 4.824 4.570 -0.055 0.000 0.277 42 c C 1.492 175.644 174.090 0.103 0.000 2.095 42 c CA -0.458 55.884 56.329 0.022 0.000 1.666 42 c CB 0.615 43.113 42.510 -0.021 0.000 3.354 42 c HN 0.628 nan 8.230 nan 0.000 0.474 43 Q N 1.322 121.144 119.800 0.036 0.000 2.046 43 Q HA -0.114 4.193 4.340 -0.055 0.000 0.200 43 Q C 0.855 176.903 176.000 0.079 0.000 0.975 43 Q CA 1.279 57.111 55.803 0.047 0.000 0.836 43 Q CB 0.052 28.790 28.738 -0.000 0.000 0.896 43 Q HN 0.548 nan 8.270 nan 0.000 0.428 44 T N 3.206 117.801 114.554 0.069 0.000 4.622 44 T HA 0.017 4.334 4.350 -0.055 0.000 0.223 44 T C -0.089 174.684 174.700 0.120 0.000 0.939 44 T CA 0.034 62.200 62.100 0.112 0.000 1.070 44 T CB -0.704 68.262 68.868 0.165 0.000 1.391 44 T HN 0.343 nan 8.240 nan 0.000 1.063 45 R N 1.448 121.955 120.500 0.011 0.000 4.874 45 R HA 0.191 4.498 4.340 -0.055 0.000 0.173 45 R C -0.095 176.003 176.300 -0.337 0.000 2.034 45 R CA -0.141 55.742 56.100 -0.361 0.000 1.630 45 R CB -0.164 29.969 30.300 -0.279 0.000 1.372 45 R HN 0.383 nan 8.270 nan 0.000 0.843 46 D N 0.042 120.405 120.400 -0.060 0.000 2.585 46 D HA 0.209 4.817 4.640 -0.055 0.000 0.254 46 D C 0.334 176.583 176.300 -0.084 0.000 1.067 46 D CA -0.750 53.205 54.000 -0.075 0.000 1.090 46 D CB 1.624 42.403 40.800 -0.036 0.000 1.408 46 D HN -0.017 nan 8.370 nan 0.000 0.554 47 L N 0.479 121.513 121.223 -0.314 0.000 2.350 47 L HA 0.300 4.607 4.340 -0.055 0.000 0.209 47 L C 0.713 176.854 176.870 -1.215 0.000 1.215 47 L CA 0.571 55.091 54.840 -0.534 0.000 2.667 47 L CB -0.867 40.939 42.059 -0.422 0.000 2.466 47 L HN 0.690 nan 8.230 nan 0.000 1.095 48 R N 0.042 120.013 120.500 -0.881 0.000 2.388 48 R HA -0.173 4.134 4.340 -0.055 0.000 0.344 48 R C -1.115 174.585 176.300 -1.000 0.000 1.043 48 R CA 0.070 55.661 56.100 -0.850 0.000 0.776 48 R CB -1.336 28.439 30.300 -0.874 0.000 2.324 48 R HN 0.489 nan 8.270 nan 0.000 0.479 49 W N 5.140 126.109 121.300 -0.552 0.000 2.841 49 W HA -0.156 4.469 4.660 -0.059 0.000 0.396 49 W C 0.417 176.829 176.519 -0.178 0.000 1.229 49 W CA 0.497 57.647 57.345 -0.325 0.000 1.288 49 W CB -0.383 28.990 29.460 -0.144 0.000 1.397 49 W HN 0.466 nan 8.180 nan 0.000 0.586 50 W N 4.467 125.911 121.300 0.241 0.000 1.906 50 W HA 0.480 5.197 4.660 0.094 0.000 0.311 50 W C -0.485 176.125 176.519 0.152 0.000 0.785 50 W CA -1.790 55.646 57.345 0.152 0.000 1.899 50 W CB -1.104 28.413 29.460 0.095 0.000 2.111 50 W HN 0.283 nan 8.180 nan 0.000 0.352 51 E N 1.075 121.499 120.200 0.372 0.000 2.380 51 E HA 0.642 4.959 4.350 -0.055 0.000 0.281 51 E C -1.401 175.270 176.600 0.119 0.000 0.999 51 E CA -1.251 55.300 56.400 0.250 0.000 0.800 51 E CB 1.516 31.398 29.700 0.303 0.000 1.228 51 E HN 0.266 nan 8.360 nan 0.000 0.436 52 L N -0.569 120.697 121.223 0.072 0.000 2.354 52 L HA 0.803 5.110 4.340 -0.055 0.000 0.264 52 L C 0.096 176.968 176.870 0.005 0.000 1.008 52 L CA -1.108 53.740 54.840 0.013 0.000 0.819 52 L CB 2.033 44.101 42.059 0.016 0.000 1.339 52 L HN 0.697 nan 8.230 nan 0.000 0.420 53 R N 0.000 120.484 120.500 -0.026 0.000 0.000 53 R HA 0.000 4.307 4.340 -0.055 0.000 0.000 53 R CA 0.000 56.088 56.100 -0.021 0.000 0.000 53 R CB 0.000 30.297 30.300 -0.006 0.000 0.000 53 R HN 0.000 nan 8.270 nan 0.000 0.000