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 1loa_1_D DATA FIRST_RESID 2 DATA SEQUENCE TSYTLNEVVP LKEFVPEWVR IGFSATTGAE FAAHEVLSWY FHSELAG 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 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.647 174.700 -0.089 0.000 1.109 2 T CA 0.000 62.065 62.100 -0.058 0.000 1.349 2 T CB 0.000 68.875 68.868 0.012 0.000 0.612 3 S N 0.849 116.393 115.700 -0.261 0.000 2.704 3 S HA 0.922 5.392 4.470 0.001 0.000 0.296 3 S C -1.851 172.464 174.600 -0.474 0.000 1.138 3 S CA -0.926 57.178 58.200 -0.161 0.000 0.875 3 S CB 1.397 64.558 63.200 -0.065 0.000 1.151 3 S HN 0.647 nan 8.310 nan 0.000 0.500 4 Y N 0.020 120.328 120.300 0.013 0.000 2.442 4 Y HA 0.552 5.103 4.550 0.002 0.000 0.330 4 Y C -0.097 175.813 175.900 0.016 0.000 1.100 4 Y CA -0.596 57.512 58.100 0.013 0.000 1.034 4 Y CB 2.229 40.696 38.460 0.012 0.000 1.285 4 Y HN 0.570 nan 8.280 nan 0.000 0.440 5 T N 3.947 118.575 114.554 0.124 0.000 2.903 5 T HA 0.746 5.096 4.350 0.001 0.000 0.299 5 T C -1.918 172.828 174.700 0.077 0.000 1.093 5 T CA -0.667 61.487 62.100 0.090 0.000 1.002 5 T CB 2.091 70.990 68.868 0.052 0.000 1.127 5 T HN 0.437 nan 8.240 nan 0.000 0.488 6 L N 2.089 123.351 121.223 0.064 0.000 2.472 6 L HA 0.666 5.006 4.340 0.001 0.000 0.260 6 L C -1.632 175.264 176.870 0.044 0.000 0.963 6 L CA -0.320 54.551 54.840 0.051 0.000 0.829 6 L CB 2.087 44.177 42.059 0.052 0.000 1.348 6 L HN 0.712 nan 8.230 nan 0.000 0.408 7 N N 2.932 121.654 118.700 0.036 0.000 2.284 7 N HA 0.621 5.361 4.740 0.001 0.000 0.289 7 N C -1.621 173.907 175.510 0.031 0.000 1.179 7 N CA -0.764 52.307 53.050 0.034 0.000 0.774 7 N CB 2.702 41.207 38.487 0.031 0.000 1.548 7 N HN 0.544 nan 8.380 nan 0.000 0.473 8 E N 0.578 120.797 120.200 0.032 0.000 2.416 8 E HA 0.258 4.608 4.350 0.001 0.000 0.280 8 E C -1.519 175.105 176.600 0.039 0.000 1.055 8 E CA -0.528 55.891 56.400 0.032 0.000 0.825 8 E CB 2.756 32.471 29.700 0.026 0.000 1.312 8 E HN 0.176 nan 8.360 nan 0.000 0.452 9 V N 1.312 121.252 119.914 0.044 0.000 2.439 9 V HA 0.467 4.587 4.120 0.001 0.000 0.282 9 V C -0.195 175.950 176.094 0.084 0.000 1.039 9 V CA -0.559 61.774 62.300 0.055 0.000 0.913 9 V CB 1.496 33.348 31.823 0.048 0.000 0.983 9 V HN 0.366 nan 8.190 nan 0.000 0.460 10 V N 7.717 127.696 119.914 0.109 0.000 2.637 10 V HA 0.429 4.550 4.120 0.001 0.000 0.274 10 V C -2.383 173.841 176.094 0.218 0.000 1.004 10 V CA -1.371 61.044 62.300 0.191 0.000 0.894 10 V CB 2.366 34.258 31.823 0.115 0.000 1.046 10 V HN 0.872 nan 8.190 nan 0.000 0.467 11 P HA 0.186 nan 4.420 nan 0.000 0.263 11 P C 1.309 178.634 177.300 0.041 0.000 1.601 11 P CA -0.064 63.071 63.100 0.058 0.000 1.161 11 P CB 0.851 32.534 31.700 -0.029 0.000 1.730 12 L N 1.926 123.220 121.223 0.118 0.000 2.197 12 L HA -0.207 4.133 4.340 0.001 0.000 0.215 12 L C 2.309 179.191 176.870 0.019 0.000 1.095 12 L CA 1.690 56.616 54.840 0.144 0.000 0.764 12 L CB -0.600 41.519 42.059 0.099 0.000 0.897 12 L HN 0.353 nan 8.230 nan 0.000 0.436 13 K N -0.022 120.343 120.400 -0.057 0.000 2.515 13 K HA -0.149 4.171 4.320 0.001 0.000 0.196 13 K C 1.530 178.022 176.600 -0.181 0.000 1.038 13 K CA 0.795 57.026 56.287 -0.093 0.000 0.967 13 K CB 0.257 32.707 32.500 -0.083 0.000 0.780 13 K HN 0.264 nan 8.250 nan 0.000 0.483 14 E N -0.652 119.319 120.200 -0.381 0.000 2.307 14 E HA -0.013 4.338 4.350 0.001 0.000 0.195 14 E C 1.068 177.317 176.600 -0.585 0.000 0.975 14 E CA 0.617 56.644 56.400 -0.623 0.000 0.878 14 E CB 0.141 29.176 29.700 -1.107 0.000 0.845 14 E HN 0.314 nan 8.360 nan 0.000 0.488 15 F N 0.189 120.140 119.950 0.000 0.000 2.602 15 F HA 0.074 4.601 4.527 -0.000 0.000 0.284 15 F C 1.201 177.004 175.800 0.004 0.000 1.111 15 F CA -0.273 57.728 58.000 0.003 0.000 1.405 15 F CB 0.047 39.050 39.000 0.004 0.000 1.121 15 F HN -0.266 nan 8.300 nan 0.000 0.603 16 V N -1.930 118.076 119.914 0.154 0.000 2.881 16 V HA 0.678 4.798 4.120 0.001 0.000 0.316 16 V C -2.387 173.739 176.094 0.054 0.000 1.070 16 V CA -2.544 59.818 62.300 0.103 0.000 0.976 16 V CB 0.810 32.689 31.823 0.094 0.000 1.038 16 V HN -0.191 nan 8.190 nan 0.000 0.446 17 P HA 0.273 nan 4.420 nan 0.000 0.272 17 P C 0.655 177.969 177.300 0.023 0.000 1.254 17 P CA -0.226 62.905 63.100 0.052 0.000 0.795 17 P CB 0.587 32.337 31.700 0.083 0.000 1.022 18 E N -1.045 119.165 120.200 0.017 0.000 2.077 18 E HA -0.131 4.220 4.350 0.001 0.000 0.193 18 E C -0.140 176.311 176.600 -0.248 0.000 0.989 18 E CA 1.223 57.560 56.400 -0.105 0.000 0.800 18 E CB -0.071 29.590 29.700 -0.067 0.000 0.746 18 E HN 0.419 nan 8.360 nan 0.000 0.452 19 W N 0.170 121.472 121.300 0.004 0.000 2.551 19 W HA 0.397 5.058 4.660 0.001 0.000 0.330 19 W C -0.369 176.150 176.519 0.000 0.000 1.063 19 W CA -0.754 56.592 57.345 0.000 0.000 1.222 19 W CB 1.338 30.795 29.460 -0.004 0.000 1.349 19 W HN -0.233 nan 8.180 nan 0.000 0.536 20 V N -0.063 119.990 119.914 0.232 0.000 3.202 20 V HA 0.685 4.805 4.120 0.001 0.000 0.306 20 V C -0.938 175.212 176.094 0.093 0.000 1.283 20 V CA -1.770 60.604 62.300 0.123 0.000 1.065 20 V CB 2.215 34.076 31.823 0.063 0.000 1.079 20 V HN 0.553 nan 8.190 nan 0.000 0.448 21 R N 0.908 121.430 120.500 0.036 0.000 2.621 21 R HA 0.755 5.095 4.340 0.001 0.000 0.292 21 R C -1.132 175.140 176.300 -0.046 0.000 0.969 21 R CA -0.609 55.486 56.100 -0.008 0.000 0.887 21 R CB 2.220 32.519 30.300 -0.002 0.000 1.180 21 R HN 0.934 nan 8.270 nan 0.000 0.450 22 I N -1.132 119.374 120.570 -0.107 0.000 2.577 22 I HA 0.907 5.078 4.170 0.001 0.000 0.305 22 I C 0.319 176.357 176.117 -0.131 0.000 0.986 22 I CA -0.552 60.666 61.300 -0.138 0.000 1.189 22 I CB 2.120 39.957 38.000 -0.271 0.000 1.355 22 I HN 0.654 nan 8.210 nan 0.000 0.476 23 G N 3.034 111.687 108.800 -0.245 0.000 2.489 23 G HA2 0.589 4.550 3.960 0.001 0.000 0.305 23 G HA3 0.589 4.550 3.960 0.001 0.000 0.305 23 G C -1.851 172.696 174.900 -0.588 0.000 1.311 23 G CA -0.715 44.155 45.100 -0.383 0.000 0.813 23 G HN 0.486 nan 8.290 nan 0.000 0.480 24 F N -0.222 119.575 119.950 -0.255 0.000 2.598 24 F HA 0.878 5.405 4.527 0.000 0.000 0.327 24 F C 0.605 176.313 175.800 -0.155 0.000 1.057 24 F CA -0.803 57.049 58.000 -0.246 0.000 0.957 24 F CB 2.530 41.335 39.000 -0.325 0.000 1.278 24 F HN 0.535 nan 8.300 nan 0.000 0.484 25 S N 0.322 116.067 115.700 0.075 0.000 2.564 25 S HA 0.939 5.409 4.470 0.001 0.000 0.274 25 S C -1.514 173.046 174.600 -0.067 0.000 1.124 25 S CA -0.221 57.975 58.200 -0.007 0.000 0.869 25 S CB 1.583 64.769 63.200 -0.024 0.000 1.105 25 S HN 1.149 nan 8.310 nan 0.000 0.472 26 A N 1.496 124.245 122.820 -0.119 0.000 2.597 26 A HA 0.879 5.200 4.320 0.001 0.000 0.292 26 A C -0.764 176.684 177.584 -0.227 0.000 1.057 26 A CA -0.288 51.589 52.037 -0.266 0.000 0.674 26 A CB 1.174 19.968 19.000 -0.345 0.000 1.278 26 A HN 1.576 nan 8.150 nan 0.000 0.416 27 T N -1.496 112.876 114.554 -0.304 0.000 2.893 27 T HA 0.794 5.144 4.350 0.001 0.000 0.337 27 T C -0.340 174.306 174.700 -0.089 0.000 1.587 27 T CA 0.024 62.041 62.100 -0.139 0.000 1.066 27 T CB 1.128 69.943 68.868 -0.089 0.000 1.414 27 T HN 1.976 nan 8.240 nan 0.000 0.488 28 T N -1.252 113.305 114.554 0.006 0.000 2.858 28 T HA 0.981 5.332 4.350 0.001 0.000 0.285 28 T C 0.437 175.170 174.700 0.055 0.000 1.052 28 T CA -0.278 61.866 62.100 0.073 0.000 1.009 28 T CB 1.669 70.636 68.868 0.165 0.000 1.241 28 T HN 1.418 nan 8.240 nan 0.000 0.542 29 G N -0.791 108.052 108.800 0.072 0.000 3.000 29 G HA2 0.562 4.522 3.960 0.001 0.000 0.170 29 G HA3 0.562 4.522 3.960 0.001 0.000 0.170 29 G C 0.990 175.936 174.900 0.077 0.000 1.160 29 G CA 0.058 45.189 45.100 0.051 0.000 0.945 29 G HN 0.997 nan 8.290 nan 0.000 0.593 30 A N -0.710 122.140 122.820 0.051 0.000 2.076 30 A HA 0.192 4.512 4.320 0.001 0.000 0.220 30 A C 1.003 178.631 177.584 0.073 0.000 1.160 30 A CA 1.505 53.579 52.037 0.062 0.000 0.653 30 A CB -0.365 18.652 19.000 0.029 0.000 0.801 30 A HN 0.439 nan 8.150 nan 0.000 0.455 31 E N -1.470 118.732 120.200 0.004 0.000 2.281 31 E HA 0.620 4.970 4.350 0.001 0.000 0.262 31 E C -1.175 175.344 176.600 -0.135 0.000 0.933 31 E CA -0.641 55.644 56.400 -0.192 0.000 0.809 31 E CB 1.546 31.111 29.700 -0.225 0.000 1.242 31 E HN 0.355 nan 8.360 nan 0.000 0.418 32 F N -1.585 118.378 119.950 0.022 0.000 2.662 32 F HA 0.861 5.388 4.527 0.001 0.000 0.312 32 F C -1.121 174.695 175.800 0.028 0.000 1.113 32 F CA -1.208 56.816 58.000 0.040 0.000 0.951 32 F CB 1.402 40.419 39.000 0.027 0.000 1.344 32 F HN 0.497 nan 8.300 nan 0.000 0.462 33 A N 0.837 123.798 122.820 0.235 0.000 2.594 33 A HA 0.844 5.165 4.320 0.001 0.000 0.296 33 A C -1.338 176.238 177.584 -0.014 0.000 1.061 33 A CA -0.494 51.565 52.037 0.036 0.000 0.689 33 A CB 0.877 19.771 19.000 -0.176 0.000 1.280 33 A HN 1.837 nan 8.150 nan 0.000 0.406 34 A N 0.933 123.711 122.820 -0.069 0.000 2.371 34 A HA 0.664 4.985 4.320 0.001 0.000 0.257 34 A C -0.470 176.985 177.584 -0.214 0.000 1.089 34 A CA 0.025 52.042 52.037 -0.032 0.000 0.794 34 A CB -0.094 18.893 19.000 -0.021 0.000 1.029 34 A HN 0.950 nan 8.150 nan 0.000 0.488 35 H N 0.638 119.693 119.070 -0.024 0.000 2.744 35 H HA 0.519 5.075 4.556 0.000 0.000 0.339 35 H C -0.939 174.341 175.328 -0.080 0.000 1.004 35 H CA -0.413 55.601 56.048 -0.056 0.000 1.257 35 H CB 1.310 31.036 29.762 -0.059 0.000 1.552 35 H HN 0.729 nan 8.280 nan 0.000 0.522 36 E N 2.171 122.352 120.200 -0.031 0.000 2.314 36 E HA 0.495 4.845 4.350 0.001 0.000 0.272 36 E C -1.010 175.506 176.600 -0.139 0.000 0.884 36 E CA -1.057 55.301 56.400 -0.071 0.000 0.753 36 E CB 3.086 32.757 29.700 -0.048 0.000 1.213 36 E HN 0.141 nan 8.360 nan 0.000 0.432 37 V N 2.770 122.566 119.914 -0.196 0.000 2.532 37 V HA 0.158 4.279 4.120 0.001 0.000 0.295 37 V C 0.184 176.213 176.094 -0.108 0.000 1.041 37 V CA -0.408 61.735 62.300 -0.262 0.000 0.926 37 V CB 1.479 32.978 31.823 -0.539 0.000 0.992 37 V HN 0.628 nan 8.190 nan 0.000 0.457 38 L N 2.939 124.130 121.223 -0.054 0.000 2.672 38 L HA 0.351 4.691 4.340 0.001 0.000 0.236 38 L C 0.686 177.596 176.870 0.066 0.000 1.092 38 L CA 0.640 55.486 54.840 0.009 0.000 0.887 38 L CB 0.332 42.395 42.059 0.007 0.000 1.168 38 L HN 0.871 nan 8.230 nan 0.000 0.502 39 S N -2.882 112.884 115.700 0.110 0.000 2.615 39 S HA 0.599 5.069 4.470 0.001 0.000 0.268 39 S C -2.141 172.677 174.600 0.363 0.000 1.146 39 S CA -0.797 57.525 58.200 0.204 0.000 0.818 39 S CB 1.906 65.207 63.200 0.168 0.000 1.111 39 S HN 0.059 nan 8.310 nan 0.000 0.465 40 W N 1.297 122.707 121.300 0.183 0.000 3.827 40 W HA 0.617 5.277 4.660 0.000 0.000 0.307 40 W C -2.839 173.827 176.519 0.245 0.000 1.204 40 W CA -1.289 56.209 57.345 0.255 0.000 1.250 40 W CB 0.698 30.352 29.460 0.323 0.000 1.281 40 W HN 0.899 nan 8.180 nan 0.000 0.494 41 Y N 7.709 128.190 120.300 0.301 0.000 2.409 41 Y HA 0.770 5.321 4.550 0.000 0.000 0.343 41 Y C -1.989 173.988 175.900 0.128 0.000 0.973 41 Y CA -1.757 56.407 58.100 0.107 0.000 1.064 41 Y CB 1.513 40.044 38.460 0.120 0.000 1.207 41 Y HN 0.295 nan 8.280 nan 0.000 0.452 42 F N 5.795 125.032 119.950 -1.189 0.000 2.628 42 F HA 0.526 5.053 4.527 0.001 0.000 0.309 42 F C -2.130 173.260 175.800 -0.682 0.000 1.108 42 F CA -0.441 57.149 58.000 -0.683 0.000 0.971 42 F CB 1.413 40.109 39.000 -0.506 0.000 1.279 42 F HN 0.735 nan 8.300 nan 0.000 0.441 43 H N 2.649 121.031 119.070 -1.148 0.000 2.947 43 H HA 0.692 5.248 4.556 0.000 0.000 0.354 43 H C -1.640 173.191 175.328 -0.828 0.000 1.085 43 H CA 0.024 55.650 56.048 -0.703 0.000 1.253 43 H CB 1.926 31.553 29.762 -0.224 0.000 1.757 43 H HN 0.773 nan 8.280 nan 0.000 0.523 44 S N 3.609 118.660 115.700 -1.082 0.000 2.618 44 S HA 0.729 5.199 4.470 0.001 0.000 0.277 44 S C -1.359 172.881 174.600 -0.601 0.000 1.138 44 S CA -0.906 56.886 58.200 -0.680 0.000 0.844 44 S CB 2.574 65.564 63.200 -0.350 0.000 1.127 44 S HN 0.810 nan 8.310 nan 0.000 0.474 45 E N 0.221 120.232 120.200 -0.315 0.000 2.375 45 E HA 0.697 5.048 4.350 0.001 0.000 0.280 45 E C -1.955 174.578 176.600 -0.112 0.000 0.972 45 E CA -1.114 55.177 56.400 -0.181 0.000 0.782 45 E CB 1.773 31.429 29.700 -0.074 0.000 1.229 45 E HN 0.639 nan 8.360 nan 0.000 0.439 46 L N 1.138 122.309 121.223 -0.086 0.000 2.580 46 L HA 0.694 5.035 4.340 0.001 0.000 0.266 46 L C -1.297 175.538 176.870 -0.058 0.000 0.955 46 L CA -0.172 54.619 54.840 -0.082 0.000 0.886 46 L CB 1.663 43.650 42.059 -0.120 0.000 1.263 46 L HN 0.891 nan 8.230 nan 0.000 0.406 47 A N 2.834 125.629 122.820 -0.042 0.000 2.346 47 A HA 0.836 5.156 4.320 0.001 0.000 0.252 47 A C 0.449 178.015 177.584 -0.030 0.000 1.089 47 A CA 0.362 52.382 52.037 -0.028 0.000 0.797 47 A CB 0.266 19.254 19.000 -0.020 0.000 1.047 47 A HN 1.078 nan 8.150 nan 0.000 0.494 48 G N 0.000 108.788 108.800 -0.020 0.000 0.000 48 G HA2 0.000 3.960 3.960 0.001 0.000 0.000 48 G HA3 0.000 3.960 3.960 0.001 0.000 0.000 48 G CA 0.000 45.090 45.100 -0.017 0.000 0.000 48 G HN 0.000 nan 8.290 nan 0.000 0.000