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 2xf7_1_C DATA FIRST_RESID 3 DATA SEQUENCE ESLLYGYFLD SWLDGTASEE LLRVAVNAGD LTQEEADKIM SYPWGAWN 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 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.612 176.600 0.020 0.000 1.382 3 E CA 0.000 56.370 56.400 -0.049 0.000 0.976 3 E CB 0.000 29.652 29.700 -0.079 0.000 0.812 4 S N 3.971 119.708 115.700 0.063 0.000 2.560 4 S HA 0.096 4.564 4.470 -0.003 0.000 0.284 4 S C 1.586 176.273 174.600 0.144 0.000 1.327 4 S CA -0.212 58.057 58.200 0.115 0.000 1.055 4 S CB 0.479 63.779 63.200 0.167 0.000 0.868 4 S HN 0.523 nan 8.310 nan 0.000 0.506 5 L N 2.196 123.482 121.223 0.105 0.000 2.079 5 L HA -0.132 4.206 4.340 -0.003 0.000 0.210 5 L C 1.562 178.499 176.870 0.111 0.000 1.081 5 L CA 1.300 56.191 54.840 0.086 0.000 0.752 5 L CB -0.405 41.679 42.059 0.042 0.000 0.896 5 L HN 0.638 nan 8.230 nan 0.000 0.433 6 L N -1.865 119.450 121.223 0.154 0.000 2.629 6 L HA -0.063 4.275 4.340 -0.003 0.000 0.230 6 L C 2.023 179.083 176.870 0.317 0.000 1.151 6 L CA -0.237 54.703 54.840 0.168 0.000 0.924 6 L CB -0.411 41.749 42.059 0.167 0.000 1.137 6 L HN 0.160 nan 8.230 nan 0.000 0.457 7 Y N 1.480 121.896 120.300 0.192 0.000 2.081 7 Y HA -0.250 4.298 4.550 -0.003 0.000 0.280 7 Y C 2.283 178.279 175.900 0.160 0.000 1.163 7 Y CA 1.918 60.129 58.100 0.185 0.000 1.135 7 Y CB -0.362 38.162 38.460 0.106 0.000 0.970 7 Y HN 0.147 nan 8.280 nan 0.000 0.498 8 G N -1.443 107.438 108.800 0.136 0.000 2.422 8 G HA2 -0.350 3.609 3.960 -0.003 0.000 0.218 8 G HA3 -0.350 3.609 3.960 -0.003 0.000 0.218 8 G C 1.577 176.465 174.900 -0.021 0.000 1.146 8 G CA 0.899 46.011 45.100 0.020 0.000 0.769 8 G HN 0.590 nan 8.290 nan 0.000 0.547 9 Y N 0.777 120.999 120.300 -0.130 0.000 2.128 9 Y HA -0.122 4.426 4.550 -0.004 0.000 0.284 9 Y C 2.334 178.058 175.900 -0.293 0.000 1.154 9 Y CA 1.688 59.644 58.100 -0.240 0.000 1.149 9 Y CB -0.316 37.921 38.460 -0.373 0.000 0.976 9 Y HN 0.165 nan 8.280 nan 0.000 0.505 10 F N -0.909 119.028 119.950 -0.022 0.000 2.206 10 F HA -0.131 4.395 4.527 -0.001 0.000 0.298 10 F C 2.155 177.826 175.800 -0.214 0.000 1.090 10 F CA 1.092 59.017 58.000 -0.126 0.000 1.323 10 F CB -1.013 37.962 39.000 -0.042 0.000 1.028 10 F HN 0.168 nan 8.300 nan 0.000 0.492 11 L N 0.647 121.736 121.223 -0.223 0.000 2.046 11 L HA -0.221 4.117 4.340 -0.003 0.000 0.208 11 L C 1.937 178.671 176.870 -0.226 0.000 1.077 11 L CA 2.092 56.718 54.840 -0.357 0.000 0.747 11 L CB -1.117 40.573 42.059 -0.615 0.000 0.896 11 L HN 0.149 nan 8.230 nan 0.000 0.432 12 D N -1.379 118.915 120.400 -0.176 0.000 2.144 12 D HA -0.181 4.458 4.640 -0.003 0.000 0.199 12 D C 2.022 178.253 176.300 -0.114 0.000 0.984 12 D CA 1.471 55.416 54.000 -0.092 0.000 0.834 12 D CB 0.048 40.826 40.800 -0.037 0.000 0.955 12 D HN 0.404 nan 8.370 nan 0.000 0.465 13 S N -0.624 114.989 115.700 -0.145 0.000 2.402 13 S HA -0.091 4.377 4.470 -0.003 0.000 0.229 13 S C 1.525 176.142 174.600 0.027 0.000 1.021 13 S CA 0.494 58.640 58.200 -0.091 0.000 0.974 13 S CB -0.428 62.697 63.200 -0.125 0.000 0.800 13 S HN 0.495 nan 8.310 nan 0.000 0.484 14 W N 2.115 123.342 121.300 -0.121 0.000 2.407 14 W HA -0.018 4.640 4.660 -0.003 0.000 0.305 14 W C 1.371 177.740 176.519 -0.250 0.000 1.196 14 W CA 0.783 58.100 57.345 -0.046 0.000 1.311 14 W CB -0.391 29.041 29.460 -0.047 0.000 1.135 14 W HN 0.245 nan 8.180 nan 0.000 0.514 15 L N 1.324 122.386 121.223 -0.268 0.000 2.191 15 L HA -0.237 4.102 4.340 -0.003 0.000 0.212 15 L C 1.912 178.395 176.870 -0.646 0.000 1.103 15 L CA 1.926 56.334 54.840 -0.721 0.000 0.769 15 L CB -0.890 40.317 42.059 -1.420 0.000 0.908 15 L HN -0.008 nan 8.230 nan 0.000 0.438 16 D N -0.855 119.332 120.400 -0.356 0.000 2.339 16 D HA 0.045 4.684 4.640 -0.003 0.000 0.217 16 D C 1.435 177.510 176.300 -0.374 0.000 1.050 16 D CA 0.625 54.513 54.000 -0.187 0.000 0.856 16 D CB 0.110 40.926 40.800 0.027 0.000 0.922 16 D HN 0.199 nan 8.370 nan 0.000 0.518 17 G N 0.151 108.562 108.800 -0.649 0.000 2.148 17 G HA2 -0.364 3.594 3.960 -0.003 0.000 0.254 17 G HA3 -0.364 3.594 3.960 -0.003 0.000 0.254 17 G C 1.119 175.824 174.900 -0.326 0.000 0.981 17 G CA 1.101 45.593 45.100 -1.014 0.000 0.670 17 G HN 0.611 nan 8.290 nan 0.000 0.528 18 T N -2.792 111.689 114.554 -0.122 0.000 3.035 18 T HA 0.608 4.957 4.350 -0.003 0.000 0.259 18 T C 1.306 176.087 174.700 0.136 0.000 1.078 18 T CA 1.476 63.587 62.100 0.018 0.000 1.132 18 T CB 0.385 69.241 68.868 -0.020 0.000 0.900 18 T HN 1.610 nan 8.240 nan 0.000 0.480 19 A N 2.095 125.039 122.820 0.207 0.000 2.309 19 A HA 0.693 5.012 4.320 -0.003 0.000 0.298 19 A C 0.570 178.395 177.584 0.402 0.000 1.165 19 A CA -0.626 51.595 52.037 0.306 0.000 0.821 19 A CB 0.732 19.964 19.000 0.386 0.000 1.102 19 A HN 0.594 nan 8.150 nan 0.000 0.500 20 S N 0.874 116.730 115.700 0.259 0.000 2.745 20 S HA 0.354 4.823 4.470 -0.003 0.000 0.292 20 S C 0.881 175.622 174.600 0.237 0.000 1.133 20 S CA 0.113 58.386 58.200 0.120 0.000 0.998 20 S CB 1.134 64.337 63.200 0.005 0.000 1.087 20 S HN 0.810 nan 8.310 nan 0.000 0.551 21 E N 0.432 120.741 120.200 0.182 0.000 2.118 21 E HA -0.251 4.098 4.350 -0.003 0.000 0.195 21 E C 1.808 178.425 176.600 0.029 0.000 0.992 21 E CA 1.494 57.964 56.400 0.118 0.000 0.804 21 E CB -0.218 29.513 29.700 0.052 0.000 0.741 21 E HN 0.834 nan 8.360 nan 0.000 0.458 22 E N 0.413 120.621 120.200 0.013 0.000 2.085 22 E HA -0.220 4.129 4.350 -0.003 0.000 0.194 22 E C 2.232 178.835 176.600 0.005 0.000 0.994 22 E CA 1.068 57.468 56.400 0.000 0.000 0.801 22 E CB -0.138 29.561 29.700 -0.000 0.000 0.743 22 E HN 0.391 nan 8.360 nan 0.000 0.453 23 L N 0.543 121.788 121.223 0.037 0.000 2.056 23 L HA -0.174 4.164 4.340 -0.003 0.000 0.207 23 L C 2.339 179.175 176.870 -0.057 0.000 1.078 23 L CA 0.963 55.826 54.840 0.038 0.000 0.749 23 L CB -0.145 41.986 42.059 0.119 0.000 0.901 23 L HN 0.272 nan 8.230 nan 0.000 0.433 24 L N -0.495 120.691 121.223 -0.063 0.000 2.079 24 L HA -0.246 4.092 4.340 -0.003 0.000 0.210 24 L C 2.795 179.554 176.870 -0.184 0.000 1.081 24 L CA 1.325 56.043 54.840 -0.203 0.000 0.752 24 L CB -0.607 41.349 42.059 -0.171 0.000 0.896 24 L HN 0.278 nan 8.230 nan 0.000 0.433 25 R N -0.531 119.907 120.500 -0.104 0.000 2.096 25 R HA -0.128 4.211 4.340 -0.003 0.000 0.235 25 R C 2.252 178.505 176.300 -0.079 0.000 1.127 25 R CA 1.198 57.249 56.100 -0.082 0.000 0.968 25 R CB -0.532 29.737 30.300 -0.051 0.000 0.861 25 R HN 0.192 nan 8.270 nan 0.000 0.440 26 V N 1.058 120.930 119.914 -0.070 0.000 2.295 26 V HA -0.257 3.861 4.120 -0.003 0.000 0.246 26 V C 2.464 178.509 176.094 -0.081 0.000 1.049 26 V CA 2.028 64.299 62.300 -0.049 0.000 1.024 26 V CB -0.729 31.087 31.823 -0.012 0.000 0.648 26 V HN 0.418 nan 8.190 nan 0.000 0.447 27 A N -0.334 122.376 122.820 -0.184 0.000 1.933 27 A HA -0.148 4.170 4.320 -0.003 0.000 0.218 27 A C 2.386 179.871 177.584 -0.164 0.000 1.175 27 A CA 1.993 53.870 52.037 -0.266 0.000 0.628 27 A CB -0.645 17.871 19.000 -0.806 0.000 0.814 27 A HN 0.339 nan 8.150 nan 0.000 0.444 28 V N 0.620 120.442 119.914 -0.153 0.000 2.343 28 V HA -0.257 3.861 4.120 -0.003 0.000 0.247 28 V C 2.399 178.461 176.094 -0.053 0.000 1.051 28 V CA 2.323 64.569 62.300 -0.090 0.000 1.036 28 V CB -1.065 30.706 31.823 -0.085 0.000 0.654 28 V HN 0.719 nan 8.190 nan 0.000 0.451 29 N N 0.445 119.115 118.700 -0.050 0.000 2.166 29 N HA -0.120 4.618 4.740 -0.003 0.000 0.186 29 N C 1.621 177.122 175.510 -0.016 0.000 1.019 29 N CA 1.442 54.475 53.050 -0.028 0.000 0.856 29 N CB -0.276 38.197 38.487 -0.023 0.000 0.993 29 N HN 0.436 nan 8.380 nan 0.000 0.426 30 A N -0.795 122.016 122.820 -0.015 0.000 2.119 30 A HA 0.278 4.596 4.320 -0.003 0.000 0.217 30 A C 1.585 179.175 177.584 0.010 0.000 1.153 30 A CA 1.028 53.068 52.037 0.005 0.000 0.692 30 A CB -0.733 18.279 19.000 0.020 0.000 0.799 30 A HN 0.486 nan 8.150 nan 0.000 0.458 31 G N -0.792 108.009 108.800 0.001 0.000 2.136 31 G HA2 -0.239 3.720 3.960 -0.003 0.000 0.242 31 G HA3 -0.239 3.720 3.960 -0.003 0.000 0.242 31 G C 0.331 175.249 174.900 0.030 0.000 0.989 31 G CA 0.578 45.684 45.100 0.010 0.000 0.682 31 G HN 0.434 nan 8.290 nan 0.000 0.522 32 D N -0.325 120.098 120.400 0.039 0.000 2.333 32 D HA 0.223 4.862 4.640 -0.003 0.000 0.208 32 D C 1.303 177.671 176.300 0.114 0.000 0.984 32 D CA 0.741 54.804 54.000 0.106 0.000 0.873 32 D CB 0.513 41.428 40.800 0.192 0.000 0.935 32 D HN 0.497 nan 8.370 nan 0.000 0.521 33 L N -0.172 121.063 121.223 0.020 0.000 2.393 33 L HA 0.275 4.613 4.340 -0.003 0.000 0.260 33 L C 0.203 177.077 176.870 0.007 0.000 1.002 33 L CA -0.796 54.063 54.840 0.032 0.000 0.818 33 L CB 2.411 44.430 42.059 -0.068 0.000 1.369 33 L HN -0.179 nan 8.230 nan 0.000 0.412 34 T N -2.439 112.131 114.554 0.027 0.000 2.874 34 T HA 0.143 4.492 4.350 -0.003 0.000 0.281 34 T C 0.556 175.249 174.700 -0.013 0.000 0.994 34 T CA -0.385 61.717 62.100 0.003 0.000 1.015 34 T CB 1.707 70.577 68.868 0.003 0.000 1.028 34 T HN 0.594 nan 8.240 nan 0.000 0.523 35 Q N 0.439 120.225 119.800 -0.023 0.000 2.084 35 Q HA -0.128 4.211 4.340 -0.003 0.000 0.202 35 Q C 1.917 177.900 176.000 -0.029 0.000 0.978 35 Q CA 1.960 57.742 55.803 -0.035 0.000 0.844 35 Q CB -0.553 28.165 28.738 -0.033 0.000 0.898 35 Q HN 0.835 nan 8.270 nan 0.000 0.426 36 E N 0.519 120.708 120.200 -0.018 0.000 2.085 36 E HA -0.187 4.161 4.350 -0.003 0.000 0.194 36 E C 1.886 178.491 176.600 0.007 0.000 0.994 36 E CA 1.620 58.011 56.400 -0.015 0.000 0.801 36 E CB -0.175 29.513 29.700 -0.020 0.000 0.743 36 E HN 0.546 nan 8.360 nan 0.000 0.453 37 E N 0.164 120.384 120.200 0.034 0.000 2.072 37 E HA -0.132 4.217 4.350 -0.003 0.000 0.191 37 E C 2.045 178.723 176.600 0.129 0.000 0.985 37 E CA 0.962 57.450 56.400 0.148 0.000 0.801 37 E CB -0.168 29.670 29.700 0.230 0.000 0.750 37 E HN 0.284 nan 8.360 nan 0.000 0.452 38 A N 1.680 124.499 122.820 -0.001 0.000 1.902 38 A HA -0.229 4.089 4.320 -0.003 0.000 0.217 38 A C 1.668 179.160 177.584 -0.153 0.000 1.181 38 A CA 1.803 53.771 52.037 -0.116 0.000 0.623 38 A CB -0.387 18.529 19.000 -0.139 0.000 0.818 38 A HN 0.105 nan 8.150 nan 0.000 0.443 39 D N -0.210 120.137 120.400 -0.088 0.000 2.117 39 D HA -0.114 4.525 4.640 -0.003 0.000 0.197 39 D C 1.915 178.178 176.300 -0.061 0.000 0.987 39 D CA 1.194 55.142 54.000 -0.087 0.000 0.829 39 D CB -0.246 40.524 40.800 -0.051 0.000 0.961 39 D HN 0.446 nan 8.370 nan 0.000 0.460 40 K N 0.293 120.701 120.400 0.014 0.000 2.026 40 K HA -0.081 4.238 4.320 -0.003 0.000 0.208 40 K C 2.349 179.031 176.600 0.136 0.000 1.048 40 K CA 0.640 56.987 56.287 0.101 0.000 0.929 40 K CB -0.231 32.397 32.500 0.213 0.000 0.713 40 K HN 0.170 nan 8.250 nan 0.000 0.439 41 I N 1.107 121.681 120.570 0.007 0.000 2.163 41 I HA -0.321 3.847 4.170 -0.003 0.000 0.243 41 I C 2.338 178.115 176.117 -0.568 0.000 1.085 41 I CA 1.432 62.573 61.300 -0.265 0.000 1.347 41 I CB -0.215 37.511 38.000 -0.455 0.000 1.044 41 I HN 0.210 nan 8.210 nan 0.000 0.408 42 M N 0.184 119.382 119.600 -0.671 0.000 2.549 42 M HA -0.108 4.371 4.480 -0.003 0.000 0.260 42 M C 2.245 178.487 176.300 -0.096 0.000 1.076 42 M CA 1.263 56.147 55.300 -0.695 0.000 1.090 42 M CB -0.471 31.814 32.600 -0.526 0.000 1.418 42 M HN 0.360 nan 8.290 nan 0.000 0.486 43 S N -0.849 114.841 115.700 -0.018 0.000 2.522 43 S HA -0.019 4.450 4.470 -0.003 0.000 0.227 43 S C 0.448 175.089 174.600 0.068 0.000 0.986 43 S CA -0.018 58.193 58.200 0.019 0.000 0.929 43 S CB -0.335 62.839 63.200 -0.045 0.000 0.769 43 S HN 0.395 nan 8.310 nan 0.000 0.529 44 Y N 2.570 122.920 120.300 0.083 0.000 2.316 44 Y HA 0.471 5.020 4.550 -0.002 0.000 0.324 44 Y C -2.277 173.848 175.900 0.375 0.000 1.267 44 Y CA -2.589 55.616 58.100 0.175 0.000 1.311 44 Y CB 0.565 39.116 38.460 0.152 0.000 1.267 44 Y HN 0.083 nan 8.280 nan 0.000 0.516 45 P HA -0.071 nan 4.420 nan 0.000 0.276 45 P C -0.897 176.506 177.300 0.172 0.000 1.253 45 P CA -0.280 62.980 63.100 0.266 0.000 0.766 45 P CB 0.188 31.965 31.700 0.128 0.000 0.845 46 W N 4.496 125.699 121.300 -0.161 0.000 2.322 46 W HA 0.338 4.997 4.660 -0.002 0.000 0.328 46 W C 1.136 177.367 176.519 -0.481 0.000 1.395 46 W CA 2.073 58.930 57.345 -0.814 0.000 1.267 46 W CB -0.146 28.728 29.460 -0.977 0.000 1.259 46 W HN 0.843 nan 8.180 nan 0.000 0.560 47 G N 3.747 111.926 108.800 -1.034 0.000 2.143 47 G HA2 -0.319 3.640 3.960 -0.003 0.000 0.248 47 G HA3 -0.319 3.640 3.960 -0.003 0.000 0.248 47 G C 1.066 175.732 174.900 -0.390 0.000 0.991 47 G CA 0.394 44.995 45.100 -0.832 0.000 0.689 47 G HN 1.370 nan 8.290 nan 0.000 0.522 48 A N -0.256 122.381 122.820 -0.306 0.000 1.958 48 A HA -0.093 4.226 4.320 -0.003 0.000 0.221 48 A C 2.074 179.720 177.584 0.104 0.000 1.178 48 A CA 2.032 54.001 52.037 -0.114 0.000 0.642 48 A CB -0.775 18.125 19.000 -0.167 0.000 0.816 48 A HN 0.888 nan 8.150 nan 0.000 0.453 49 W N 0.245 121.480 121.300 -0.108 0.000 2.525 49 W HA -0.062 4.597 4.660 -0.000 0.000 0.259 49 W C 0.606 177.062 176.519 -0.105 0.000 1.253 49 W CA -0.333 56.956 57.345 -0.093 0.000 1.262 49 W CB -0.094 29.304 29.460 -0.104 0.000 1.122 49 W HN 0.309 nan 8.180 nan 0.000 0.607 50 N N 0.000 118.750 118.700 0.083 0.000 1.763 50 N HA 0.000 4.738 4.740 -0.003 0.000 0.220 50 N CA 0.000 53.047 53.050 -0.006 0.000 0.885 50 N CB 0.000 38.429 38.487 -0.097 0.000 1.341 50 N HN 0.000 nan 8.380 nan 0.000 0.667