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 1edm_1_C DATA FIRST_RESID 46 DATA SEQUENCE VDGDQcESNP cLNGGScKDD INSYEcWcPF GFEGKNcEL 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 46 V HA 0.000 nan 4.120 nan 0.000 0.244 46 V C 0.000 176.099 176.094 0.009 0.000 1.182 46 V CA 0.000 62.305 62.300 0.008 0.000 1.235 46 V CB 0.000 31.828 31.823 0.009 0.000 1.184 47 D N 0.946 121.352 120.400 0.011 0.000 2.571 47 D HA 0.441 5.080 4.640 -0.001 0.000 0.231 47 D C 0.737 177.045 176.300 0.013 0.000 1.133 47 D CA 1.987 55.995 54.000 0.013 0.000 0.862 47 D CB 1.142 41.952 40.800 0.016 0.000 1.179 47 D HN 1.139 nan 8.370 nan 0.000 0.474 48 G N 1.860 110.668 108.800 0.013 0.000 2.509 48 G HA2 0.192 4.152 3.960 -0.001 0.000 0.269 48 G HA3 0.192 4.152 3.960 -0.001 0.000 0.269 48 G C -0.580 174.329 174.900 0.014 0.000 1.416 48 G CA -0.445 44.662 45.100 0.011 0.000 1.052 48 G HN 0.577 nan 8.290 nan 0.000 0.542 49 D N -0.731 119.674 120.400 0.008 0.000 2.428 49 D HA 0.292 4.931 4.640 -0.001 0.000 0.221 49 D C 0.991 177.289 176.300 -0.003 0.000 1.123 49 D CA -0.392 53.612 54.000 0.007 0.000 0.869 49 D CB 1.409 42.208 40.800 -0.002 0.000 1.032 49 D HN 0.112 nan 8.370 nan 0.000 0.506 50 Q N 1.527 121.338 119.800 0.018 0.000 2.541 50 Q HA 0.024 4.363 4.340 -0.001 0.000 0.215 50 Q C 1.416 177.344 176.000 -0.121 0.000 0.977 50 Q CA 0.533 56.339 55.803 0.005 0.000 0.934 50 Q CB -0.031 28.789 28.738 0.136 0.000 0.988 50 Q HN 0.532 nan 8.270 nan 0.000 0.521 51 c N -0.359 118.183 118.600 -0.097 0.000 2.618 51 c HA 0.043 4.612 4.570 -0.001 0.000 0.264 51 c C 2.159 176.173 174.090 -0.128 0.000 1.334 51 c CA -0.238 55.998 56.329 -0.155 0.000 1.731 51 c CB -0.542 41.923 42.510 -0.075 0.000 1.852 51 c HN 0.595 nan 8.230 nan 0.000 0.566 52 E N 1.901 122.046 120.200 -0.091 0.000 2.265 52 E HA -0.168 4.181 4.350 -0.001 0.000 0.196 52 E C 1.869 178.420 176.600 -0.082 0.000 0.996 52 E CA 1.523 57.882 56.400 -0.068 0.000 0.832 52 E CB 0.127 29.800 29.700 -0.046 0.000 0.756 52 E HN 0.744 nan 8.360 nan 0.000 0.491 53 S N 0.041 115.673 115.700 -0.114 0.000 2.605 53 S HA 0.056 4.525 4.470 -0.001 0.000 0.217 53 S C 0.256 174.777 174.600 -0.131 0.000 0.958 53 S CA -0.107 58.027 58.200 -0.110 0.000 0.919 53 S CB 0.031 63.164 63.200 -0.113 0.000 0.780 53 S HN 0.248 nan 8.310 nan 0.000 0.507 54 N N 2.069 120.678 118.700 -0.151 0.000 2.708 54 N HA -0.082 4.657 4.740 -0.001 0.000 0.255 54 N C -1.855 173.544 175.510 -0.185 0.000 1.046 54 N CA 0.974 53.935 53.050 -0.148 0.000 0.715 54 N CB -1.299 37.129 38.487 -0.099 0.000 0.895 54 N HN 0.462 nan 8.380 nan 0.000 0.545 55 P HA -0.011 nan 4.420 nan 0.000 0.226 55 P C 0.100 177.286 177.300 -0.190 0.000 1.153 55 P CA 0.566 63.466 63.100 -0.333 0.000 0.777 55 P CB 0.231 31.439 31.700 -0.820 0.000 0.794 56 c N 1.669 120.172 118.600 -0.162 0.000 2.394 56 c HA 0.378 4.947 4.570 -0.001 0.000 0.362 56 c C 1.187 175.223 174.090 -0.091 0.000 1.268 56 c CA -0.770 55.511 56.329 -0.080 0.000 1.828 56 c CB -1.098 41.376 42.510 -0.061 0.000 2.442 56 c HN 0.131 nan 8.230 nan 0.000 0.549 57 L N 3.716 124.885 121.223 -0.091 0.000 2.479 57 L HA 0.331 4.670 4.340 -0.001 0.000 0.249 57 L C 0.856 177.597 176.870 -0.214 0.000 1.178 57 L CA -0.205 54.557 54.840 -0.131 0.000 0.811 57 L CB 0.212 42.202 42.059 -0.114 0.000 1.187 57 L HN 0.702 nan 8.230 nan 0.000 0.480 58 N N 1.056 119.593 118.700 -0.272 0.000 2.747 58 N HA -0.194 4.545 4.740 -0.001 0.000 0.249 58 N C 0.720 176.011 175.510 -0.365 0.000 1.107 58 N CA 1.052 53.826 53.050 -0.460 0.000 0.707 58 N CB -1.247 36.631 38.487 -1.015 0.000 1.054 58 N HN 1.068 nan 8.380 nan 0.000 0.555 59 G N -2.186 106.496 108.800 -0.197 0.000 2.176 59 G HA2 -0.194 3.765 3.960 -0.001 0.000 0.253 59 G HA3 -0.194 3.765 3.960 -0.001 0.000 0.253 59 G C 0.552 175.405 174.900 -0.078 0.000 0.979 59 G CA 0.712 45.739 45.100 -0.121 0.000 0.641 59 G HN 0.932 nan 8.290 nan 0.000 0.530 60 G N -0.094 108.655 108.800 -0.085 0.000 2.544 60 G HA2 0.473 4.432 3.960 -0.001 0.000 0.242 60 G HA3 0.473 4.432 3.960 -0.001 0.000 0.242 60 G C 0.293 175.206 174.900 0.022 0.000 1.247 60 G CA 0.969 46.063 45.100 -0.011 0.000 0.840 60 G HN 1.102 nan 8.290 nan 0.000 0.578 61 S N -0.221 115.542 115.700 0.105 0.000 2.457 61 S HA 0.307 4.776 4.470 -0.001 0.000 0.289 61 S C 0.039 174.707 174.600 0.113 0.000 1.163 61 S CA -0.751 57.534 58.200 0.142 0.000 1.078 61 S CB 0.312 63.667 63.200 0.258 0.000 0.987 61 S HN 0.768 nan 8.310 nan 0.000 0.482 62 c N 6.064 124.696 118.600 0.053 0.000 2.369 62 c HA 0.607 5.176 4.570 -0.001 0.000 0.358 62 c C -0.054 174.076 174.090 0.066 0.000 1.274 62 c CA -0.607 55.725 56.329 0.004 0.000 1.935 62 c CB -0.402 42.074 42.510 -0.056 0.000 2.431 62 c HN 0.959 nan 8.230 nan 0.000 0.545 63 K N 3.948 124.374 120.400 0.043 0.000 2.292 63 K HA 0.359 4.678 4.320 -0.001 0.000 0.257 63 K C -0.864 175.791 176.600 0.092 0.000 0.940 63 K CA -0.330 56.030 56.287 0.122 0.000 0.811 63 K CB 0.971 33.634 32.500 0.272 0.000 1.120 63 K HN 0.828 nan 8.250 nan 0.000 0.428 64 D N 2.440 122.895 120.400 0.090 0.000 2.304 64 D HA 0.142 4.781 4.640 -0.001 0.000 0.250 64 D C -0.746 175.599 176.300 0.074 0.000 1.107 64 D CA 0.320 54.370 54.000 0.084 0.000 0.885 64 D CB 1.095 41.930 40.800 0.058 0.000 1.192 64 D HN 0.415 nan 8.370 nan 0.000 0.436 65 D N 1.083 121.523 120.400 0.066 0.000 2.712 65 D HA 0.448 5.087 4.640 -0.001 0.000 0.252 65 D C -0.469 175.852 176.300 0.034 0.000 1.123 65 D CA -0.571 53.453 54.000 0.040 0.000 1.109 65 D CB 0.952 41.758 40.800 0.010 0.000 1.313 65 D HN 0.320 nan 8.370 nan 0.000 0.629 66 I N 1.928 122.511 120.570 0.020 0.000 2.308 66 I HA 0.129 4.299 4.170 -0.001 0.000 0.293 66 I C 0.127 176.252 176.117 0.013 0.000 1.078 66 I CA 0.156 61.466 61.300 0.018 0.000 1.292 66 I CB 0.052 38.060 38.000 0.013 0.000 1.423 66 I HN 0.403 nan 8.210 nan 0.000 0.493 67 N N 3.761 122.475 118.700 0.022 0.000 2.741 67 N HA -0.213 4.526 4.740 -0.001 0.000 0.250 67 N C -0.599 174.924 175.510 0.022 0.000 1.115 67 N CA 1.124 54.188 53.050 0.023 0.000 0.724 67 N CB -0.443 38.050 38.487 0.010 0.000 1.090 67 N HN 0.883 nan 8.380 nan 0.000 0.558 68 S N -2.439 113.282 115.700 0.036 0.000 2.669 68 S HA 0.669 5.138 4.470 -0.001 0.000 0.266 68 S C -1.245 173.396 174.600 0.068 0.000 1.149 68 S CA -0.576 57.624 58.200 -0.000 0.000 0.842 68 S CB 1.505 64.635 63.200 -0.117 0.000 1.160 68 S HN 0.826 nan 8.310 nan 0.000 0.487 69 Y N -1.119 119.141 120.300 -0.067 0.000 2.638 69 Y HA 0.868 5.417 4.550 -0.001 0.000 0.335 69 Y C -1.459 174.348 175.900 -0.154 0.000 1.155 69 Y CA -1.066 56.979 58.100 -0.092 0.000 1.046 69 Y CB 0.759 39.168 38.460 -0.085 0.000 1.303 69 Y HN 0.803 nan 8.280 nan 0.000 0.460 70 E N 0.902 121.027 120.200 -0.125 0.000 2.256 70 E HA 0.657 5.006 4.350 -0.001 0.000 0.267 70 E C -1.517 174.860 176.600 -0.372 0.000 0.892 70 E CA -1.036 55.135 56.400 -0.383 0.000 0.775 70 E CB 2.326 31.648 29.700 -0.630 0.000 1.207 70 E HN 0.668 nan 8.360 nan 0.000 0.420 71 c N 2.047 120.415 118.600 -0.388 0.000 2.329 71 c HA 0.372 4.941 4.570 -0.001 0.000 0.329 71 c C -0.772 173.028 174.090 -0.483 0.000 1.275 71 c CA -0.821 55.324 56.329 -0.308 0.000 1.726 71 c CB -0.622 41.849 42.510 -0.065 0.000 2.291 71 c HN 0.739 nan 8.230 nan 0.000 0.514 72 W N 2.727 124.065 121.300 0.062 0.000 2.311 72 W HA 0.478 5.138 4.660 -0.000 0.000 0.317 72 W C -0.032 176.517 176.519 0.049 0.000 1.065 72 W CA -0.639 56.740 57.345 0.056 0.000 1.364 72 W CB 0.526 30.012 29.460 0.044 0.000 1.233 72 W HN 0.543 nan 8.180 nan 0.000 0.409 73 c N 4.439 123.200 118.600 0.268 0.000 2.405 73 c HA 0.466 5.035 4.570 -0.001 0.000 0.365 73 c C -1.346 172.872 174.090 0.213 0.000 1.233 73 c CA -1.422 55.025 56.329 0.197 0.000 2.230 73 c CB 0.335 42.975 42.510 0.217 0.000 2.443 73 c HN 0.407 nan 8.230 nan 0.000 0.556 74 P HA 0.101 nan 4.420 nan 0.000 0.269 74 P C -0.537 176.914 177.300 0.250 0.000 1.217 74 P CA -0.250 62.910 63.100 0.099 0.000 0.783 74 P CB 0.145 31.940 31.700 0.157 0.000 0.898 75 F N 0.765 120.805 119.950 0.149 0.000 2.604 75 F HA 0.238 4.764 4.527 -0.001 0.000 0.393 75 F C 1.968 177.785 175.800 0.029 0.000 1.043 75 F CA 1.059 59.108 58.000 0.082 0.000 1.227 75 F CB -1.590 37.437 39.000 0.044 0.000 1.016 75 F HN 0.681 nan 8.300 nan 0.000 0.556 76 G N 1.934 110.834 108.800 0.167 0.000 2.175 76 G HA2 -0.279 3.680 3.960 -0.001 0.000 0.244 76 G HA3 -0.279 3.680 3.960 -0.001 0.000 0.244 76 G C -0.132 174.609 174.900 -0.265 0.000 0.982 76 G CA -0.590 44.475 45.100 -0.060 0.000 0.641 76 G HN 0.424 nan 8.290 nan 0.000 0.527 77 F N 1.499 121.505 119.950 0.094 0.000 2.404 77 F HA 0.729 5.255 4.527 -0.002 0.000 0.339 77 F C 0.823 176.666 175.800 0.072 0.000 1.105 77 F CA -0.417 57.624 58.000 0.068 0.000 1.087 77 F CB 1.268 40.301 39.000 0.054 0.000 1.143 77 F HN 0.137 nan 8.300 nan 0.000 0.491 78 E N 0.291 120.631 120.200 0.232 0.000 2.442 78 E HA 0.739 5.088 4.350 -0.001 0.000 0.261 78 E C -0.653 176.020 176.600 0.121 0.000 0.935 78 E CA -1.089 55.400 56.400 0.148 0.000 0.856 78 E CB 2.355 32.111 29.700 0.093 0.000 1.571 78 E HN 0.792 nan 8.360 nan 0.000 0.431 79 G N 0.865 109.710 108.800 0.075 0.000 2.663 79 G HA2 -0.232 3.727 3.960 -0.001 0.000 0.686 79 G HA3 -0.232 3.727 3.960 -0.001 0.000 0.686 79 G C 0.235 175.152 174.900 0.029 0.000 1.246 79 G CA 0.080 45.210 45.100 0.050 0.000 0.795 79 G HN 0.615 nan 8.290 nan 0.000 0.627 80 K N -0.707 119.695 120.400 0.003 0.000 2.280 80 K HA -0.019 4.300 4.320 -0.001 0.000 0.202 80 K C 1.006 177.614 176.600 0.014 0.000 1.047 80 K CA 1.860 58.129 56.287 -0.031 0.000 0.942 80 K CB 0.026 32.483 32.500 -0.072 0.000 0.739 80 K HN 0.323 nan 8.250 nan 0.000 0.457 81 N N 0.044 118.772 118.700 0.047 0.000 2.291 81 N HA 0.115 4.854 4.740 -0.001 0.000 0.244 81 N C -0.693 174.832 175.510 0.025 0.000 1.216 81 N CA 0.339 53.427 53.050 0.064 0.000 0.879 81 N CB 0.639 39.167 38.487 0.068 0.000 1.167 81 N HN 0.252 nan 8.380 nan 0.000 0.515 82 c N 1.895 120.522 118.600 0.045 0.000 4.397 82 c HA -0.111 4.458 4.570 -0.001 0.000 0.291 82 c C 1.818 175.953 174.090 0.076 0.000 1.408 82 c CA 0.760 57.129 56.329 0.067 0.000 1.971 82 c CB -2.028 40.470 42.510 -0.020 0.000 1.258 82 c HN 0.573 nan 8.230 nan 0.000 0.795 83 E N -0.677 119.572 120.200 0.082 0.000 2.442 83 E HA 0.109 4.458 4.350 -0.001 0.000 0.195 83 E C 0.763 177.452 176.600 0.149 0.000 1.030 83 E CA 0.532 56.982 56.400 0.083 0.000 0.869 83 E CB 0.226 29.954 29.700 0.048 0.000 0.857 83 E HN 0.592 nan 8.360 nan 0.000 0.505 84 L N 0.000 121.328 121.223 0.175 0.000 2.949 84 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 84 L CA 0.000 54.934 54.840 0.157 0.000 0.813 84 L CB 0.000 42.113 42.059 0.091 0.000 0.961 84 L HN 0.000 nan 8.230 nan 0.000 0.502