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 1sgr_1_I DATA FIRST_RESID 6 DATA SEQUENCE VDcSEYPKPA cTLEYRPLcG SDNKTYGNKc NFcNAVVESN GTLTLSHFGK DATA SEQUENCE c 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 6 V HA 0.000 nan 4.120 nan 0.000 0.244 6 V C 0.000 176.155 176.094 0.101 0.000 1.182 6 V CA 0.000 62.375 62.300 0.126 0.000 1.235 6 V CB 0.000 31.886 31.823 0.105 0.000 1.184 7 D N 5.799 126.258 120.400 0.097 0.000 2.344 7 D HA 0.499 5.139 4.640 -0.000 0.000 0.239 7 D C 0.359 176.723 176.300 0.107 0.000 1.064 7 D CA -0.119 53.935 54.000 0.090 0.000 0.829 7 D CB 1.749 42.598 40.800 0.081 0.000 1.129 7 D HN 0.652 nan 8.370 nan 0.000 0.506 8 c N 3.079 121.715 118.600 0.060 0.000 2.525 8 c HA 0.146 4.716 4.570 -0.000 0.000 0.313 8 c C 2.196 176.401 174.090 0.191 0.000 1.311 8 c CA 0.195 56.543 56.329 0.033 0.000 1.725 8 c CB -1.949 40.445 42.510 -0.193 0.000 1.926 8 c HN 0.758 nan 8.230 nan 0.000 0.595 9 S N 1.565 117.360 115.700 0.158 0.000 2.423 9 S HA -0.146 4.324 4.470 -0.000 0.000 0.231 9 S C 0.925 175.599 174.600 0.124 0.000 1.014 9 S CA 1.236 59.507 58.200 0.118 0.000 0.965 9 S CB -0.311 62.930 63.200 0.069 0.000 0.785 9 S HN 0.696 nan 8.310 nan 0.000 0.495 10 E N 0.242 120.529 120.200 0.146 0.000 2.335 10 E HA 0.335 4.685 4.350 -0.000 0.000 0.191 10 E C -0.788 175.719 176.600 -0.156 0.000 1.077 10 E CA -0.240 56.147 56.400 -0.021 0.000 1.010 10 E CB -0.271 29.369 29.700 -0.099 0.000 1.141 10 E HN 0.620 nan 8.360 nan 0.000 0.452 11 Y N 0.997 121.286 120.300 -0.018 0.000 2.568 11 Y HA 0.400 4.950 4.550 -0.001 0.000 0.327 11 Y C -1.736 174.145 175.900 -0.032 0.000 1.163 11 Y CA -2.537 55.547 58.100 -0.027 0.000 1.219 11 Y CB 0.721 39.154 38.460 -0.046 0.000 1.308 11 Y HN -0.037 nan 8.280 nan 0.000 0.503 12 P HA 0.283 nan 4.420 nan 0.000 0.277 12 P C -1.724 175.533 177.300 -0.072 0.000 1.271 12 P CA -0.625 62.546 63.100 0.117 0.000 0.795 12 P CB 1.244 32.989 31.700 0.075 0.000 1.101 13 K N 0.766 121.144 120.400 -0.038 0.000 2.345 13 K HA 0.324 4.643 4.320 -0.000 0.000 0.255 13 K C -1.653 174.946 176.600 -0.002 0.000 0.934 13 K CA -1.563 54.669 56.287 -0.092 0.000 0.801 13 K CB 1.872 34.246 32.500 -0.211 0.000 1.137 13 K HN 0.283 nan 8.250 nan 0.000 0.424 14 P HA -0.034 nan 4.420 nan 0.000 0.233 14 P C -0.612 176.700 177.300 0.019 0.000 1.167 14 P CA 0.537 63.641 63.100 0.005 0.000 0.770 14 P CB 0.473 32.170 31.700 -0.005 0.000 0.837 15 A N -1.401 121.431 122.820 0.021 0.000 2.604 15 A HA 0.583 4.903 4.320 -0.000 0.000 0.295 15 A C -1.365 176.250 177.584 0.051 0.000 1.067 15 A CA -0.471 51.587 52.037 0.035 0.000 0.683 15 A CB 0.855 19.872 19.000 0.027 0.000 1.281 15 A HN 0.079 nan 8.150 nan 0.000 0.407 16 c N 1.233 119.873 118.600 0.068 0.000 2.507 16 c HA 0.822 5.392 4.570 -0.000 0.000 0.319 16 c C 1.015 175.149 174.090 0.073 0.000 1.208 16 c CA -0.007 56.375 56.329 0.088 0.000 1.619 16 c CB 1.465 44.045 42.510 0.116 0.000 2.230 16 c HN 1.086 nan 8.230 nan 0.000 0.492 17 T N 0.453 115.050 114.554 0.071 0.000 2.802 17 T HA 0.354 4.704 4.350 -0.000 0.000 0.305 17 T C 0.042 174.788 174.700 0.077 0.000 1.053 17 T CA -0.149 61.989 62.100 0.064 0.000 1.058 17 T CB 0.268 69.170 68.868 0.057 0.000 0.988 17 T HN 0.560 nan 8.240 nan 0.000 0.539 18 L N 0.741 122.009 121.223 0.075 0.000 3.154 18 L HA 0.273 4.613 4.340 -0.000 0.000 0.266 18 L C 0.937 177.870 176.870 0.105 0.000 1.300 18 L CA -0.718 54.175 54.840 0.089 0.000 1.028 18 L CB -0.201 41.902 42.059 0.074 0.000 1.412 18 L HN 0.764 nan 8.230 nan 0.000 0.564 19 E N 0.218 120.480 120.200 0.103 0.000 2.374 19 E HA 0.003 4.352 4.350 -0.000 0.000 0.260 19 E C -1.345 175.363 176.600 0.179 0.000 1.101 19 E CA -0.394 56.078 56.400 0.119 0.000 0.907 19 E CB 1.369 31.120 29.700 0.086 0.000 1.014 19 E HN 0.094 nan 8.360 nan 0.000 0.427 20 Y N 1.535 121.857 120.300 0.037 0.000 2.342 20 Y HA 0.397 4.947 4.550 -0.001 0.000 0.338 20 Y C -0.637 175.288 175.900 0.040 0.000 0.965 20 Y CA -0.811 57.313 58.100 0.039 0.000 1.159 20 Y CB 0.946 39.423 38.460 0.030 0.000 1.157 20 Y HN 0.493 nan 8.280 nan 0.000 0.486 21 R N 7.533 127.837 120.500 -0.326 0.000 2.850 21 R HA 0.282 4.622 4.340 -0.000 0.000 0.266 21 R C -2.914 173.179 176.300 -0.345 0.000 1.782 21 R CA -1.668 54.277 56.100 -0.259 0.000 1.310 21 R CB 1.248 31.497 30.300 -0.086 0.000 1.337 21 R HN 0.441 nan 8.270 nan 0.000 0.546 22 P HA 0.295 nan 4.420 nan 0.000 0.276 22 P C -0.682 176.523 177.300 -0.157 0.000 1.252 22 P CA -0.305 62.566 63.100 -0.382 0.000 0.802 22 P CB 1.448 32.874 31.700 -0.456 0.000 1.035 23 L N 0.094 121.237 121.223 -0.132 0.000 2.393 23 L HA 0.501 4.840 4.340 -0.000 0.000 0.260 23 L C -0.240 176.501 176.870 -0.216 0.000 1.002 23 L CA -0.967 53.743 54.840 -0.216 0.000 0.818 23 L CB 2.326 44.152 42.059 -0.387 0.000 1.369 23 L HN 0.413 nan 8.230 nan 0.000 0.412 24 c N 1.556 119.912 118.600 -0.407 0.000 2.281 24 c HA 0.802 5.372 4.570 -0.000 0.000 0.325 24 c C 0.802 174.717 174.090 -0.291 0.000 1.282 24 c CA -0.294 55.808 56.329 -0.378 0.000 1.640 24 c CB -0.002 42.012 42.510 -0.827 0.000 2.288 24 c HN 0.909 nan 8.230 nan 0.000 0.507 25 G N 3.431 112.262 108.800 0.052 0.000 2.528 25 G HA2 0.388 4.348 3.960 -0.000 0.000 0.289 25 G HA3 0.388 4.348 3.960 -0.000 0.000 0.289 25 G C 0.883 175.827 174.900 0.073 0.000 1.192 25 G CA 0.280 45.487 45.100 0.179 0.000 0.921 25 G HN 1.225 nan 8.290 nan 0.000 0.512 26 S N -0.853 114.898 115.700 0.085 0.000 2.547 26 S HA -0.096 4.374 4.470 -0.000 0.000 0.235 26 S C 1.034 175.668 174.600 0.057 0.000 0.980 26 S CA 1.216 59.442 58.200 0.044 0.000 0.941 26 S CB -0.028 63.191 63.200 0.031 0.000 0.763 26 S HN 0.625 nan 8.310 nan 0.000 0.532 27 D N 0.948 121.406 120.400 0.096 0.000 2.358 27 D HA 0.110 4.750 4.640 -0.000 0.000 0.224 27 D C 0.151 176.486 176.300 0.059 0.000 1.123 27 D CA -0.370 53.677 54.000 0.078 0.000 0.833 27 D CB -0.984 39.882 40.800 0.110 0.000 0.946 27 D HN 0.285 nan 8.370 nan 0.000 0.505 28 N N 0.007 118.736 118.700 0.050 0.000 2.800 28 N HA -0.218 4.522 4.740 -0.000 0.000 0.250 28 N C -0.142 175.363 175.510 -0.009 0.000 1.078 28 N CA 0.752 53.813 53.050 0.019 0.000 0.804 28 N CB -1.213 37.284 38.487 0.016 0.000 1.135 28 N HN 0.489 nan 8.380 nan 0.000 0.565 29 K N 1.240 121.633 120.400 -0.012 0.000 2.156 29 K HA 0.272 4.592 4.320 -0.000 0.000 0.271 29 K C -0.384 176.085 176.600 -0.218 0.000 0.995 29 K CA -0.163 56.025 56.287 -0.165 0.000 0.890 29 K CB 0.922 33.237 32.500 -0.308 0.000 1.073 29 K HN -0.132 nan 8.250 nan 0.000 0.454 30 T N 4.019 118.454 114.554 -0.198 0.000 2.779 30 T HA 0.119 4.468 4.350 -0.000 0.000 0.296 30 T C -0.799 173.739 174.700 -0.269 0.000 0.938 30 T CA 0.186 62.204 62.100 -0.137 0.000 1.119 30 T CB -0.148 68.698 68.868 -0.037 0.000 0.891 30 T HN 0.283 nan 8.240 nan 0.000 0.526 31 Y N 1.332 121.641 120.300 0.016 0.000 2.327 31 Y HA 0.411 4.961 4.550 -0.001 0.000 0.336 31 Y C 1.537 177.441 175.900 0.006 0.000 1.035 31 Y CA -0.658 57.478 58.100 0.059 0.000 1.165 31 Y CB 1.068 39.631 38.460 0.172 0.000 1.181 31 Y HN 0.804 nan 8.280 nan 0.000 0.494 32 G N 2.317 111.205 108.800 0.147 0.000 2.598 32 G HA2 -0.065 3.895 3.960 -0.000 0.000 0.215 32 G HA3 -0.065 3.895 3.960 -0.000 0.000 0.215 32 G C -0.059 174.830 174.900 -0.018 0.000 1.131 32 G CA 0.529 45.676 45.100 0.079 0.000 0.785 32 G HN 0.738 nan 8.290 nan 0.000 0.539 33 N N -2.426 116.319 118.700 0.076 0.000 3.227 33 N HA 0.124 4.864 4.740 -0.000 0.000 0.241 33 N C 0.446 176.016 175.510 0.099 0.000 1.480 33 N CA -0.459 52.620 53.050 0.048 0.000 0.886 33 N CB 0.911 39.436 38.487 0.063 0.000 1.406 33 N HN -0.082 nan 8.380 nan 0.000 0.514 34 K N -0.595 119.853 120.400 0.080 0.000 2.097 34 K HA -0.107 4.213 4.320 -0.000 0.000 0.206 34 K C 1.461 178.104 176.600 0.071 0.000 1.049 34 K CA 1.579 57.922 56.287 0.093 0.000 0.933 34 K CB -0.568 31.982 32.500 0.082 0.000 0.717 34 K HN 0.565 nan 8.250 nan 0.000 0.442 35 c N 1.250 119.925 118.600 0.124 0.000 2.432 35 c HA -0.039 4.531 4.570 -0.000 0.000 0.277 35 c C 2.378 176.531 174.090 0.105 0.000 1.249 35 c CA 1.245 57.692 56.329 0.197 0.000 1.725 35 c CB -1.389 41.278 42.510 0.261 0.000 2.028 35 c HN 0.604 nan 8.230 nan 0.000 0.477 36 N N -0.772 118.005 118.700 0.129 0.000 2.188 36 N HA -0.131 4.609 4.740 -0.000 0.000 0.184 36 N C 1.649 177.189 175.510 0.050 0.000 1.018 36 N CA 1.604 54.737 53.050 0.138 0.000 0.858 36 N CB -0.411 38.217 38.487 0.234 0.000 0.989 36 N HN 0.662 nan 8.380 nan 0.000 0.426 37 F N 1.850 121.719 119.950 -0.135 0.000 2.134 37 F HA -0.129 4.399 4.527 0.000 0.000 0.299 37 F C 2.392 177.896 175.800 -0.494 0.000 1.097 37 F CA 1.005 58.721 58.000 -0.473 0.000 1.264 37 F CB -0.567 38.236 39.000 -0.328 0.000 1.001 37 F HN 0.010 nan 8.300 nan 0.000 0.479 38 c N 0.927 119.192 118.600 -0.559 0.000 2.435 38 c HA -0.133 4.437 4.570 -0.000 0.000 0.279 38 c C 2.589 176.293 174.090 -0.643 0.000 1.321 38 c CA 1.105 56.916 56.329 -0.864 0.000 1.752 38 c CB -1.478 40.136 42.510 -1.494 0.000 1.959 38 c HN 0.525 nan 8.230 nan 0.000 0.500 39 N N 1.249 119.738 118.700 -0.352 0.000 2.244 39 N HA -0.060 4.679 4.740 -0.000 0.000 0.183 39 N C 1.807 177.201 175.510 -0.193 0.000 1.016 39 N CA 1.574 54.565 53.050 -0.098 0.000 0.866 39 N CB -0.393 38.122 38.487 0.046 0.000 0.980 39 N HN 0.550 nan 8.380 nan 0.000 0.430 40 A N 0.391 123.016 122.820 -0.325 0.000 1.968 40 A HA 0.009 4.329 4.320 -0.000 0.000 0.217 40 A C 2.464 179.797 177.584 -0.418 0.000 1.169 40 A CA 0.677 52.523 52.037 -0.318 0.000 0.638 40 A CB -0.473 18.227 19.000 -0.500 0.000 0.812 40 A HN 0.075 nan 8.150 nan 0.000 0.446 41 V N -0.299 119.233 119.914 -0.636 0.000 2.295 41 V HA -0.234 3.886 4.120 -0.000 0.000 0.246 41 V C 2.589 178.512 176.094 -0.285 0.000 1.049 41 V CA 2.109 64.093 62.300 -0.527 0.000 1.024 41 V CB -0.646 30.808 31.823 -0.615 0.000 0.648 41 V HN 0.378 nan 8.190 nan 0.000 0.447 42 V N 0.193 119.968 119.914 -0.231 0.000 2.343 42 V HA -0.295 3.824 4.120 -0.000 0.000 0.247 42 V C 2.438 178.479 176.094 -0.088 0.000 1.051 42 V CA 2.321 64.553 62.300 -0.113 0.000 1.036 42 V CB -0.668 31.129 31.823 -0.043 0.000 0.654 42 V HN 0.756 nan 8.190 nan 0.000 0.451 43 E N 0.999 121.141 120.200 -0.097 0.000 2.268 43 E HA -0.183 4.166 4.350 -0.000 0.000 0.195 43 E C 1.859 178.420 176.600 -0.065 0.000 0.995 43 E CA 1.245 57.607 56.400 -0.063 0.000 0.836 43 E CB -0.102 29.571 29.700 -0.045 0.000 0.763 43 E HN 0.721 nan 8.360 nan 0.000 0.491 44 S N 0.035 115.677 115.700 -0.096 0.000 2.577 44 S HA 0.053 4.522 4.470 -0.000 0.000 0.219 44 S C 0.536 175.097 174.600 -0.066 0.000 0.962 44 S CA 0.220 58.375 58.200 -0.075 0.000 0.921 44 S CB -0.080 63.063 63.200 -0.096 0.000 0.789 44 S HN 0.403 nan 8.310 nan 0.000 0.497 45 N N 1.197 119.858 118.700 -0.065 0.000 2.740 45 N HA -0.173 4.567 4.740 -0.000 0.000 0.248 45 N C 0.791 176.269 175.510 -0.054 0.000 1.062 45 N CA 1.227 54.247 53.050 -0.050 0.000 0.704 45 N CB -1.679 36.788 38.487 -0.034 0.000 0.968 45 N HN 1.239 nan 8.380 nan 0.000 0.547 46 G N -2.462 106.291 108.800 -0.078 0.000 2.159 46 G HA2 -0.335 3.624 3.960 -0.000 0.000 0.256 46 G HA3 -0.335 3.624 3.960 -0.000 0.000 0.256 46 G C 0.888 175.745 174.900 -0.072 0.000 0.977 46 G CA 1.256 46.309 45.100 -0.078 0.000 0.652 46 G HN 1.248 nan 8.290 nan 0.000 0.531 47 T N -2.145 112.367 114.554 -0.069 0.000 3.067 47 T HA 0.487 4.836 4.350 -0.000 0.000 0.257 47 T C 1.102 175.769 174.700 -0.055 0.000 1.105 47 T CA 0.752 62.821 62.100 -0.051 0.000 1.104 47 T CB 0.523 69.371 68.868 -0.034 0.000 0.925 47 T HN 0.839 nan 8.240 nan 0.000 0.498 48 L N 3.760 124.926 121.223 -0.095 0.000 2.349 48 L HA 0.538 4.878 4.340 -0.000 0.000 0.275 48 L C 0.152 176.983 176.870 -0.064 0.000 1.115 48 L CA 0.247 55.034 54.840 -0.088 0.000 0.820 48 L CB 1.023 42.954 42.059 -0.213 0.000 1.135 48 L HN 0.436 nan 8.230 nan 0.000 0.445 49 T N 2.129 116.703 114.554 0.032 0.000 2.888 49 T HA 0.567 4.916 4.350 -0.000 0.000 0.288 49 T C -0.642 174.167 174.700 0.181 0.000 1.063 49 T CA -0.953 61.206 62.100 0.099 0.000 1.010 49 T CB 1.051 69.939 68.868 0.032 0.000 1.214 49 T HN 0.570 nan 8.240 nan 0.000 0.533 50 L N 1.585 122.858 121.223 0.083 0.000 2.305 50 L HA 0.575 4.914 4.340 -0.000 0.000 0.281 50 L C 1.374 178.105 176.870 -0.232 0.000 1.085 50 L CA 0.347 55.035 54.840 -0.253 0.000 0.813 50 L CB 1.381 43.149 42.059 -0.486 0.000 1.157 50 L HN 0.920 nan 8.230 nan 0.000 0.436 51 S N 2.903 118.443 115.700 -0.266 0.000 2.339 51 S HA 0.140 4.610 4.470 -0.000 0.000 0.213 51 S C -0.059 174.438 174.600 -0.172 0.000 1.033 51 S CA 1.025 59.120 58.200 -0.175 0.000 0.950 51 S CB -0.150 62.935 63.200 -0.192 0.000 0.893 51 S HN 0.926 nan 8.310 nan 0.000 0.492 52 H N -2.894 116.001 119.070 -0.292 0.000 2.967 52 H HA 0.520 5.075 4.556 -0.000 0.000 0.318 52 H C -1.332 173.728 175.328 -0.446 0.000 1.375 52 H CA -1.167 54.681 56.048 -0.334 0.000 1.132 52 H CB -0.271 29.420 29.762 -0.118 0.000 1.848 52 H HN 0.123 nan 8.280 nan 0.000 0.524 53 F N 0.946 120.940 119.950 0.073 0.000 2.410 53 F HA 0.518 5.045 4.527 0.000 0.000 0.334 53 F C 1.577 177.435 175.800 0.097 0.000 1.134 53 F CA 1.478 59.470 58.000 -0.013 0.000 1.227 53 F CB 0.907 39.889 39.000 -0.030 0.000 1.194 53 F HN 1.150 nan 8.300 nan 0.000 0.571 54 G N 1.573 110.475 108.800 0.169 0.000 2.661 54 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.685 54 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.685 54 G C -1.035 173.900 174.900 0.060 0.000 1.298 54 G CA -1.228 43.945 45.100 0.122 0.000 0.855 54 G HN 0.638 nan 8.290 nan 0.000 0.560 55 K N -0.739 119.707 120.400 0.076 0.000 2.258 55 K HA 0.432 4.751 4.320 -0.000 0.000 0.264 55 K C 1.022 177.694 176.600 0.121 0.000 1.007 55 K CA -0.169 56.156 56.287 0.065 0.000 0.941 55 K CB 0.512 33.072 32.500 0.100 0.000 0.966 55 K HN 0.627 nan 8.250 nan 0.000 0.480 56 c N 0.000 118.631 118.600 0.052 0.000 2.653 56 c HA 0.000 4.570 4.570 -0.000 0.000 0.325 56 c CA 0.000 56.374 56.329 0.075 0.000 1.963 56 c CB 0.000 42.513 42.510 0.005 0.000 2.134 56 c HN 0.000 nan 8.230 nan 0.000 0.568