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_A 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 0.000 176.615 176.600 0.025 0.000 1.382 3 E CA 0.000 56.376 56.400 -0.040 0.000 0.976 3 E CB 0.000 29.661 29.700 -0.064 0.000 0.812 4 S N 4.179 119.919 115.700 0.067 0.000 2.562 4 S HA 0.131 4.599 4.470 -0.002 0.000 0.281 4 S C 1.561 176.255 174.600 0.156 0.000 1.333 4 S CA -0.305 57.968 58.200 0.122 0.000 1.052 4 S CB 0.560 63.862 63.200 0.170 0.000 0.884 4 S HN 0.545 nan 8.310 nan 0.000 0.506 5 L N 2.300 123.594 121.223 0.118 0.000 2.081 5 L HA -0.144 4.195 4.340 -0.002 0.000 0.212 5 L C 1.570 178.522 176.870 0.138 0.000 1.080 5 L CA 1.307 56.210 54.840 0.105 0.000 0.754 5 L CB -0.393 41.702 42.059 0.060 0.000 0.893 5 L HN 0.649 nan 8.230 nan 0.000 0.433 6 L N -1.906 119.429 121.223 0.186 0.000 2.611 6 L HA -0.079 4.260 4.340 -0.002 0.000 0.229 6 L C 2.031 179.108 176.870 0.344 0.000 1.137 6 L CA -0.227 54.738 54.840 0.208 0.000 0.901 6 L CB -0.455 41.723 42.059 0.197 0.000 1.098 6 L HN 0.168 nan 8.230 nan 0.000 0.456 7 Y N 1.535 121.964 120.300 0.215 0.000 2.081 7 Y HA -0.268 4.281 4.550 -0.002 0.000 0.280 7 Y C 2.290 178.290 175.900 0.167 0.000 1.163 7 Y CA 1.911 60.129 58.100 0.198 0.000 1.135 7 Y CB -0.404 38.124 38.460 0.114 0.000 0.970 7 Y HN 0.148 nan 8.280 nan 0.000 0.498 8 G N -1.448 107.434 108.800 0.137 0.000 2.422 8 G HA2 -0.352 3.607 3.960 -0.002 0.000 0.218 8 G HA3 -0.352 3.607 3.960 -0.002 0.000 0.218 8 G C 1.575 176.459 174.900 -0.027 0.000 1.146 8 G CA 0.913 46.025 45.100 0.020 0.000 0.769 8 G HN 0.584 nan 8.290 nan 0.000 0.547 9 Y N 0.883 121.115 120.300 -0.114 0.000 2.128 9 Y HA -0.132 4.416 4.550 -0.002 0.000 0.284 9 Y C 2.335 178.084 175.900 -0.252 0.000 1.154 9 Y CA 1.611 59.580 58.100 -0.218 0.000 1.149 9 Y CB -0.401 37.840 38.460 -0.365 0.000 0.976 9 Y HN 0.166 nan 8.280 nan 0.000 0.505 10 F N -0.858 119.042 119.950 -0.084 0.000 2.206 10 F HA -0.132 4.395 4.527 -0.000 0.000 0.298 10 F C 2.179 177.839 175.800 -0.234 0.000 1.090 10 F CA 1.180 59.081 58.000 -0.165 0.000 1.323 10 F CB -1.043 37.928 39.000 -0.049 0.000 1.028 10 F HN 0.182 nan 8.300 nan 0.000 0.492 11 L N 0.568 121.654 121.223 -0.228 0.000 2.046 11 L HA -0.204 4.135 4.340 -0.002 0.000 0.208 11 L C 1.919 178.672 176.870 -0.196 0.000 1.077 11 L CA 2.075 56.707 54.840 -0.346 0.000 0.747 11 L CB -1.108 40.585 42.059 -0.610 0.000 0.896 11 L HN 0.139 nan 8.230 nan 0.000 0.432 12 D N -1.451 118.852 120.400 -0.160 0.000 2.144 12 D HA -0.172 4.467 4.640 -0.002 0.000 0.199 12 D C 1.995 178.244 176.300 -0.085 0.000 0.984 12 D CA 1.487 55.450 54.000 -0.062 0.000 0.834 12 D CB 0.095 40.878 40.800 -0.028 0.000 0.955 12 D HN 0.399 nan 8.370 nan 0.000 0.465 13 S N -0.818 114.787 115.700 -0.158 0.000 2.406 13 S HA -0.034 4.435 4.470 -0.002 0.000 0.224 13 S C 1.492 176.119 174.600 0.044 0.000 1.030 13 S CA 0.209 58.343 58.200 -0.110 0.000 0.958 13 S CB -0.355 62.721 63.200 -0.207 0.000 0.811 13 S HN 0.481 nan 8.310 nan 0.000 0.489 14 W N 2.330 123.584 121.300 -0.077 0.000 2.379 14 W HA -0.039 4.619 4.660 -0.003 0.000 0.307 14 W C 1.397 177.847 176.519 -0.116 0.000 1.200 14 W CA 0.898 58.267 57.345 0.039 0.000 1.297 14 W CB -0.500 28.965 29.460 0.009 0.000 1.140 14 W HN 0.243 nan 8.180 nan 0.000 0.507 15 L N 1.298 122.431 121.223 -0.151 0.000 2.131 15 L HA -0.256 4.083 4.340 -0.002 0.000 0.210 15 L C 2.258 178.842 176.870 -0.477 0.000 1.092 15 L CA 2.046 56.561 54.840 -0.541 0.000 0.759 15 L CB -0.978 40.406 42.059 -1.125 0.000 0.903 15 L HN -0.004 nan 8.230 nan 0.000 0.435 16 D N -0.665 119.592 120.400 -0.238 0.000 2.323 16 D HA -0.019 4.620 4.640 -0.002 0.000 0.209 16 D C 1.490 177.574 176.300 -0.361 0.000 0.973 16 D CA 0.925 54.842 54.000 -0.138 0.000 0.874 16 D CB 0.105 40.926 40.800 0.035 0.000 0.930 16 D HN 0.249 nan 8.370 nan 0.000 0.521 17 G N -0.412 108.040 108.800 -0.580 0.000 2.144 17 G HA2 -0.309 3.650 3.960 -0.002 0.000 0.218 17 G HA3 -0.309 3.650 3.960 -0.002 0.000 0.218 17 G C 1.064 175.713 174.900 -0.418 0.000 0.988 17 G CA 0.909 45.362 45.100 -1.078 0.000 0.659 17 G HN 0.594 nan 8.290 nan 0.000 0.522 18 T N -2.235 112.233 114.554 -0.143 0.000 2.976 18 T HA 0.596 4.945 4.350 -0.002 0.000 0.257 18 T C 1.471 176.267 174.700 0.161 0.000 1.051 18 T CA 1.612 63.721 62.100 0.015 0.000 1.141 18 T CB 0.230 69.088 68.868 -0.015 0.000 0.881 18 T HN 1.643 nan 8.240 nan 0.000 0.461 19 A N 2.026 124.988 122.820 0.236 0.000 2.327 19 A HA 0.667 4.986 4.320 -0.002 0.000 0.283 19 A C 0.587 178.417 177.584 0.409 0.000 1.127 19 A CA -0.476 51.759 52.037 0.330 0.000 0.810 19 A CB 0.551 19.790 19.000 0.398 0.000 1.066 19 A HN 0.676 nan 8.150 nan 0.000 0.492 20 S N 0.874 116.736 115.700 0.270 0.000 2.704 20 S HA 0.422 4.891 4.470 -0.002 0.000 0.305 20 S C 0.510 175.238 174.600 0.213 0.000 1.107 20 S CA -0.410 57.860 58.200 0.116 0.000 0.993 20 S CB 1.062 64.282 63.200 0.034 0.000 1.110 20 S HN 0.685 nan 8.310 nan 0.000 0.534 21 E N 0.621 120.908 120.200 0.144 0.000 2.085 21 E HA -0.219 4.130 4.350 -0.002 0.000 0.194 21 E C 1.802 178.411 176.600 0.015 0.000 0.994 21 E CA 1.380 57.833 56.400 0.087 0.000 0.801 21 E CB -0.168 29.543 29.700 0.019 0.000 0.743 21 E HN 0.858 nan 8.360 nan 0.000 0.453 22 E N 0.868 121.073 120.200 0.008 0.000 2.085 22 E HA -0.238 4.111 4.350 -0.002 0.000 0.194 22 E C 2.204 178.808 176.600 0.006 0.000 0.994 22 E CA 0.837 57.237 56.400 -0.000 0.000 0.801 22 E CB -0.029 29.674 29.700 0.004 0.000 0.743 22 E HN 0.115 nan 8.360 nan 0.000 0.453 23 L N 0.881 122.129 121.223 0.042 0.000 2.046 23 L HA -0.173 4.166 4.340 -0.002 0.000 0.208 23 L C 2.287 179.125 176.870 -0.054 0.000 1.077 23 L CA 1.458 56.328 54.840 0.050 0.000 0.747 23 L CB -0.302 41.842 42.059 0.143 0.000 0.896 23 L HN 0.225 nan 8.230 nan 0.000 0.432 24 L N -1.029 120.150 121.223 -0.074 0.000 2.083 24 L HA -0.215 4.124 4.340 -0.002 0.000 0.209 24 L C 2.733 179.487 176.870 -0.194 0.000 1.083 24 L CA 1.315 56.025 54.840 -0.216 0.000 0.752 24 L CB -0.633 41.311 42.059 -0.192 0.000 0.899 24 L HN 0.250 nan 8.230 nan 0.000 0.433 25 R N -0.494 119.939 120.500 -0.112 0.000 2.092 25 R HA -0.102 4.237 4.340 -0.002 0.000 0.231 25 R C 2.272 178.525 176.300 -0.078 0.000 1.119 25 R CA 1.036 57.083 56.100 -0.087 0.000 0.970 25 R CB -0.473 29.793 30.300 -0.057 0.000 0.864 25 R HN 0.190 nan 8.270 nan 0.000 0.440 26 V N 1.141 121.015 119.914 -0.066 0.000 2.343 26 V HA -0.242 3.877 4.120 -0.002 0.000 0.247 26 V C 2.462 178.515 176.094 -0.069 0.000 1.051 26 V CA 2.007 64.282 62.300 -0.041 0.000 1.036 26 V CB -0.643 31.178 31.823 -0.004 0.000 0.654 26 V HN 0.399 nan 8.190 nan 0.000 0.451 27 A N -0.378 122.345 122.820 -0.162 0.000 1.933 27 A HA -0.141 4.178 4.320 -0.002 0.000 0.218 27 A C 2.383 179.877 177.584 -0.149 0.000 1.175 27 A CA 1.935 53.833 52.037 -0.231 0.000 0.628 27 A CB -0.606 17.953 19.000 -0.735 0.000 0.814 27 A HN 0.335 nan 8.150 nan 0.000 0.444 28 V N 1.006 120.834 119.914 -0.144 0.000 2.295 28 V HA -0.270 3.849 4.120 -0.002 0.000 0.246 28 V C 2.279 178.344 176.094 -0.049 0.000 1.049 28 V CA 2.204 64.452 62.300 -0.085 0.000 1.024 28 V CB -1.002 30.772 31.823 -0.083 0.000 0.648 28 V HN 0.546 nan 8.190 nan 0.000 0.447 29 N N 0.641 119.315 118.700 -0.044 0.000 2.205 29 N HA -0.115 4.623 4.740 -0.002 0.000 0.186 29 N C 1.709 177.212 175.510 -0.012 0.000 1.015 29 N CA 1.614 54.649 53.050 -0.024 0.000 0.862 29 N CB -0.488 37.986 38.487 -0.021 0.000 0.986 29 N HN 0.517 nan 8.380 nan 0.000 0.429 30 A N -0.349 122.466 122.820 -0.009 0.000 2.119 30 A HA 0.322 4.641 4.320 -0.002 0.000 0.216 30 A C 1.595 179.189 177.584 0.016 0.000 1.152 30 A CA 1.165 53.209 52.037 0.010 0.000 0.708 30 A CB -0.403 18.613 19.000 0.027 0.000 0.805 30 A HN 0.353 nan 8.150 nan 0.000 0.460 31 G N -0.858 107.946 108.800 0.008 0.000 2.141 31 G HA2 -0.233 3.725 3.960 -0.002 0.000 0.242 31 G HA3 -0.233 3.725 3.960 -0.002 0.000 0.242 31 G C 0.366 175.290 174.900 0.039 0.000 0.982 31 G CA 0.566 45.677 45.100 0.017 0.000 0.662 31 G HN 0.430 nan 8.290 nan 0.000 0.527 32 D N -0.194 120.235 120.400 0.049 0.000 2.333 32 D HA 0.249 4.888 4.640 -0.002 0.000 0.208 32 D C 1.291 177.666 176.300 0.125 0.000 0.984 32 D CA 0.754 54.825 54.000 0.119 0.000 0.873 32 D CB 0.557 41.486 40.800 0.214 0.000 0.935 32 D HN 0.498 nan 8.370 nan 0.000 0.521 33 L N -0.439 120.800 121.223 0.027 0.000 2.415 33 L HA 0.283 4.622 4.340 -0.002 0.000 0.256 33 L C 0.046 176.920 176.870 0.007 0.000 1.010 33 L CA -0.821 54.037 54.840 0.031 0.000 0.826 33 L CB 2.403 44.416 42.059 -0.075 0.000 1.405 33 L HN -0.195 nan 8.230 nan 0.000 0.410 34 T N -2.692 111.876 114.554 0.024 0.000 2.902 34 T HA 0.183 4.531 4.350 -0.002 0.000 0.280 34 T C 0.503 175.193 174.700 -0.016 0.000 0.992 34 T CA -0.464 61.636 62.100 0.000 0.000 1.015 34 T CB 1.851 70.719 68.868 0.000 0.000 1.044 34 T HN 0.588 nan 8.240 nan 0.000 0.520 35 Q N 0.416 120.200 119.800 -0.027 0.000 2.135 35 Q HA -0.166 4.173 4.340 -0.002 0.000 0.204 35 Q C 2.112 178.092 176.000 -0.033 0.000 0.981 35 Q CA 2.258 58.038 55.803 -0.038 0.000 0.856 35 Q CB -0.442 28.274 28.738 -0.036 0.000 0.902 35 Q HN 0.929 nan 8.270 nan 0.000 0.425 36 E N -0.302 119.885 120.200 -0.022 0.000 2.077 36 E HA -0.232 4.116 4.350 -0.002 0.000 0.193 36 E C 1.665 178.266 176.600 0.003 0.000 0.989 36 E CA 1.318 57.707 56.400 -0.019 0.000 0.800 36 E CB -0.018 29.668 29.700 -0.024 0.000 0.746 36 E HN 0.545 nan 8.360 nan 0.000 0.452 37 E N -0.035 120.183 120.200 0.030 0.000 2.072 37 E HA -0.163 4.186 4.350 -0.002 0.000 0.191 37 E C 2.023 178.697 176.600 0.124 0.000 0.985 37 E CA 0.846 57.334 56.400 0.146 0.000 0.801 37 E CB -0.106 29.728 29.700 0.224 0.000 0.750 37 E HN 0.349 nan 8.360 nan 0.000 0.452 38 A N 1.668 124.483 122.820 -0.009 0.000 1.933 38 A HA -0.224 4.095 4.320 -0.002 0.000 0.218 38 A C 1.656 179.145 177.584 -0.158 0.000 1.175 38 A CA 1.745 53.709 52.037 -0.122 0.000 0.628 38 A CB -0.356 18.558 19.000 -0.143 0.000 0.814 38 A HN 0.101 nan 8.150 nan 0.000 0.444 39 D N -0.098 120.245 120.400 -0.095 0.000 2.117 39 D HA -0.115 4.523 4.640 -0.002 0.000 0.197 39 D C 1.927 178.184 176.300 -0.071 0.000 0.987 39 D CA 1.311 55.254 54.000 -0.095 0.000 0.829 39 D CB -0.260 40.505 40.800 -0.058 0.000 0.961 39 D HN 0.492 nan 8.370 nan 0.000 0.460 40 K N 0.302 120.706 120.400 0.007 0.000 2.026 40 K HA -0.064 4.255 4.320 -0.002 0.000 0.208 40 K C 2.349 179.027 176.600 0.131 0.000 1.048 40 K CA 0.675 57.019 56.287 0.096 0.000 0.929 40 K CB -0.135 32.489 32.500 0.208 0.000 0.713 40 K HN 0.168 nan 8.250 nan 0.000 0.439 41 I N 1.067 121.637 120.570 0.001 0.000 2.226 41 I HA -0.287 3.882 4.170 -0.002 0.000 0.245 41 I C 2.370 178.132 176.117 -0.592 0.000 1.100 41 I CA 1.312 62.465 61.300 -0.245 0.000 1.374 41 I CB -0.188 37.559 38.000 -0.422 0.000 1.057 41 I HN 0.199 nan 8.210 nan 0.000 0.413 42 M N 0.130 119.325 119.600 -0.675 0.000 2.460 42 M HA -0.121 4.358 4.480 -0.002 0.000 0.263 42 M C 2.350 178.550 176.300 -0.166 0.000 1.071 42 M CA 1.396 56.245 55.300 -0.753 0.000 1.096 42 M CB -0.404 31.876 32.600 -0.534 0.000 1.408 42 M HN 0.358 nan 8.290 nan 0.000 0.463 43 S N -0.759 114.899 115.700 -0.071 0.000 2.481 43 S HA -0.034 4.435 4.470 -0.002 0.000 0.231 43 S C 0.514 175.132 174.600 0.031 0.000 0.996 43 S CA 0.027 58.215 58.200 -0.020 0.000 0.942 43 S CB -0.374 62.776 63.200 -0.083 0.000 0.768 43 S HN 0.369 nan 8.310 nan 0.000 0.520 44 Y N 2.955 123.287 120.300 0.053 0.000 2.300 44 Y HA 0.428 4.978 4.550 -0.001 0.000 0.328 44 Y C -2.136 173.980 175.900 0.361 0.000 1.270 44 Y CA -2.358 55.835 58.100 0.155 0.000 1.352 44 Y CB 0.379 38.917 38.460 0.131 0.000 1.286 44 Y HN 0.106 nan 8.280 nan 0.000 0.536 45 P HA -0.082 nan 4.420 nan 0.000 0.276 45 P C -0.893 176.500 177.300 0.154 0.000 1.253 45 P CA -0.253 62.992 63.100 0.241 0.000 0.766 45 P CB 0.264 32.019 31.700 0.093 0.000 0.845 46 W N 4.599 125.795 121.300 -0.173 0.000 2.322 46 W HA 0.354 5.012 4.660 -0.002 0.000 0.328 46 W C 1.127 177.367 176.519 -0.464 0.000 1.395 46 W CA 2.007 58.885 57.345 -0.778 0.000 1.267 46 W CB -0.180 28.702 29.460 -0.964 0.000 1.259 46 W HN 0.841 nan 8.180 nan 0.000 0.560 47 G N 3.666 111.930 108.800 -0.893 0.000 2.148 47 G HA2 -0.300 3.658 3.960 -0.002 0.000 0.254 47 G HA3 -0.300 3.658 3.960 -0.002 0.000 0.254 47 G C 0.993 175.674 174.900 -0.365 0.000 0.981 47 G CA 0.321 44.972 45.100 -0.747 0.000 0.670 47 G HN 1.330 nan 8.290 nan 0.000 0.528 48 A N -0.713 121.927 122.820 -0.299 0.000 2.024 48 A HA 0.186 4.505 4.320 -0.002 0.000 0.220 48 A C 1.213 178.875 177.584 0.131 0.000 1.164 48 A CA 1.053 53.008 52.037 -0.137 0.000 0.643 48 A CB -0.319 18.550 19.000 -0.219 0.000 0.806 48 A HN 0.769 nan 8.150 nan 0.000 0.451 49 W N 0.723 121.953 121.300 -0.117 0.000 2.365 49 W HA 0.409 5.068 4.660 -0.002 0.000 0.316 49 W C 0.513 176.945 176.519 -0.144 0.000 1.164 49 W CA -0.916 56.364 57.345 -0.107 0.000 1.204 49 W CB 0.543 29.942 29.460 -0.100 0.000 1.213 49 W HN 0.481 nan 8.180 nan 0.000 0.539 50 N N 0.000 118.768 118.700 0.114 0.000 1.763 50 N HA 0.000 4.739 4.740 -0.002 0.000 0.220 50 N CA 0.000 53.052 53.050 0.004 0.000 0.885 50 N CB 0.000 38.480 38.487 -0.011 0.000 1.341 50 N HN 0.000 nan 8.380 nan 0.000 0.667