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 1htx_1_A DATA FIRST_RESID 1 DATA SEQUENCE cIPKWNRcGP KMDGVPccEP YTcTSDYYGN cS 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 1 c HA 0.000 4.565 4.570 -0.008 0.000 0.325 1 c C 0.000 174.096 174.090 0.011 0.000 1.270 1 c CA 0.000 56.325 56.329 -0.006 0.000 1.963 1 c CB 0.000 42.499 42.510 -0.019 0.000 2.134 2 I N 0.905 121.492 120.570 0.028 0.000 2.530 2 I HA 0.507 4.697 4.170 0.034 0.000 0.297 2 I C -2.342 173.841 176.117 0.110 0.000 1.011 2 I CA -3.262 58.064 61.300 0.044 0.000 1.107 2 I CB 2.018 40.028 38.000 0.016 0.000 1.285 2 I HN 0.303 8.589 8.210 0.025 -0.061 0.436 3 P HA -0.004 4.605 4.420 0.315 0.000 0.282 3 P C -1.393 175.926 177.300 0.032 0.000 1.286 3 P CA -0.503 62.699 63.100 0.171 0.000 0.777 3 P CB 0.823 32.586 31.700 0.105 0.000 1.184 4 K N 0.066 120.395 120.400 -0.119 0.000 2.297 4 K HA -0.118 3.692 4.320 -0.851 0.000 0.286 4 K C 0.005 176.505 176.600 -0.167 0.000 1.053 4 K CA 0.238 56.234 56.287 -0.485 0.000 0.940 4 K CB -0.221 31.947 32.500 -0.552 0.000 1.019 4 K HN -0.088 8.206 8.250 0.073 0.000 0.475 5 W N 0.522 121.716 121.300 -0.176 0.000 5.432 5 W HA -0.402 4.328 4.660 -0.088 -0.123 0.413 5 W C -1.610 174.881 176.519 -0.046 0.000 1.618 5 W CA 0.923 58.212 57.345 -0.092 0.000 0.942 5 W CB -2.807 26.606 29.460 -0.078 0.000 2.830 5 W HN 0.010 7.578 8.180 -1.019 0.000 1.362 6 N N -1.793 116.862 118.700 -0.075 0.000 2.287 6 N HA 0.237 4.999 4.740 0.036 0.000 0.289 6 N C -1.176 174.314 175.510 -0.033 0.000 1.066 6 N CA -0.565 52.479 53.050 -0.010 0.000 0.841 6 N CB 3.509 41.999 38.487 0.005 0.000 1.599 6 N HN -0.626 7.619 8.380 -0.225 0.000 0.476 7 R N 2.310 122.814 120.500 0.007 0.000 2.640 7 R HA -0.231 4.401 4.340 0.006 -0.289 0.270 7 R C -0.810 175.490 176.300 0.001 0.000 1.024 7 R CA 1.661 57.769 56.100 0.013 0.000 1.085 7 R CB 0.337 30.664 30.300 0.044 0.000 0.963 7 R HN 0.261 8.547 8.270 0.027 0.000 0.426 8 c N 3.940 122.538 118.600 -0.004 0.000 3.044 8 c HA 0.267 4.831 4.570 -0.009 0.000 0.315 8 c C -2.206 171.887 174.090 0.004 0.000 1.320 8 c CA -1.606 54.714 56.329 -0.014 0.000 1.582 8 c CB 3.592 46.074 42.510 -0.047 0.000 2.039 8 c HN -0.137 8.100 8.230 0.011 0.000 0.466 9 G N 0.639 109.428 108.800 -0.019 0.000 3.919 9 G HA2 0.294 4.229 3.960 -0.042 0.000 0.284 9 G HA3 0.294 4.363 3.960 0.021 -0.096 0.284 9 G C -2.678 172.155 174.900 -0.112 0.000 2.841 9 G CA -0.221 44.857 45.100 -0.036 0.000 0.605 9 G HN 0.337 8.607 8.290 -0.033 0.000 0.337 10 P HA -0.091 4.342 4.420 -0.107 -0.076 0.219 10 P C 0.727 177.899 177.300 -0.214 0.000 1.150 10 P CA 1.211 64.221 63.100 -0.150 0.000 0.814 10 P CB 0.460 32.086 31.700 -0.125 0.000 0.787 11 K N -3.265 116.903 120.400 -0.388 0.000 2.360 11 K HA -0.231 3.919 4.320 -0.284 0.000 0.201 11 K C 1.190 177.562 176.600 -0.381 0.000 1.046 11 K CA 1.618 57.608 56.287 -0.496 0.000 0.945 11 K CB -0.766 31.163 32.500 -0.951 0.000 0.750 11 K HN 0.211 8.178 8.250 -0.472 0.000 0.464 12 M N -2.003 117.423 119.600 -0.290 0.000 2.755 12 M HA -0.071 4.422 4.480 0.021 0.000 0.247 12 M C 0.867 177.150 176.300 -0.029 0.000 1.275 12 M CA 2.488 57.761 55.300 -0.043 0.000 1.252 12 M CB 1.088 33.744 32.600 0.093 0.000 1.215 12 M HN -0.746 7.287 8.290 -0.318 0.066 0.527 13 D N -1.398 118.979 120.400 -0.038 0.000 2.123 13 D HA -0.050 4.585 4.640 -0.008 0.000 0.200 13 D C 0.847 177.128 176.300 -0.032 0.000 0.976 13 D CA 0.618 54.604 54.000 -0.023 0.000 0.831 13 D CB 0.806 41.598 40.800 -0.013 0.000 0.974 13 D HN -0.258 8.081 8.370 -0.051 0.000 0.469 14 G N -1.358 107.410 108.800 -0.053 0.000 2.333 14 G HA2 -0.429 3.586 3.960 -0.066 0.000 0.296 14 G HA3 -0.429 3.504 3.960 -0.044 0.000 0.296 14 G C -0.841 174.036 174.900 -0.038 0.000 1.059 14 G CA 0.850 45.919 45.100 -0.051 0.000 1.050 14 G HN -0.269 7.907 8.290 -0.072 0.071 0.508 15 V N -0.116 119.776 119.914 -0.038 0.000 2.454 15 V HA 0.174 4.278 4.120 -0.026 0.000 0.267 15 V C -1.848 174.228 176.094 -0.031 0.000 0.993 15 V CA -3.488 58.795 62.300 -0.028 0.000 0.836 15 V CB 1.777 33.589 31.823 -0.018 0.000 1.055 15 V HN -0.296 7.866 8.190 -0.046 0.000 0.452 16 P HA -0.003 4.394 4.420 -0.039 0.000 0.271 16 P C -0.757 176.531 177.300 -0.019 0.000 1.244 16 P CA -0.671 62.410 63.100 -0.032 0.000 0.793 16 P CB 0.813 32.493 31.700 -0.032 0.000 0.984 17 c N -2.677 115.918 118.600 -0.009 0.000 2.580 17 c HA -0.071 4.520 4.570 0.035 0.000 0.371 17 c C 1.141 175.244 174.090 0.022 0.000 1.308 17 c CA 0.632 56.980 56.329 0.032 0.000 2.428 17 c CB 0.403 42.941 42.510 0.047 0.000 2.529 17 c HN 0.021 8.305 8.230 -0.019 -0.065 0.657 18 c N 3.210 121.835 118.600 0.041 0.000 2.619 18 c HA -0.106 4.401 4.570 -0.105 0.000 0.389 18 c C 0.335 174.191 174.090 -0.389 0.000 1.314 18 c CA 0.475 56.719 56.329 -0.143 0.000 1.678 18 c CB -1.357 41.060 42.510 -0.154 0.000 2.398 18 c HN 0.352 8.692 8.230 0.183 0.000 0.582 19 E N 7.173 127.221 120.200 -0.255 0.000 2.765 19 E HA -0.260 4.036 4.350 -0.178 -0.053 0.256 19 E C -0.349 176.012 176.600 -0.397 0.000 0.935 19 E CA 0.500 56.753 56.400 -0.244 0.000 0.954 19 E CB -0.090 29.527 29.700 -0.139 0.000 0.908 19 E HN 0.463 8.723 8.360 -0.166 0.000 0.500 20 P HA 0.025 4.393 4.420 -0.088 0.000 0.249 20 P C -1.258 176.055 177.300 0.023 0.000 1.241 20 P CA 0.344 63.373 63.100 -0.119 0.000 0.781 20 P CB 0.278 31.966 31.700 -0.021 0.000 1.088 21 Y N -0.369 119.902 120.300 -0.048 0.000 2.260 21 Y HA 0.092 4.729 4.550 -0.080 -0.135 0.339 21 Y C 0.142 175.995 175.900 -0.080 0.000 1.317 21 Y CA -1.459 56.595 58.100 -0.077 0.000 1.514 21 Y CB 0.755 39.155 38.460 -0.100 0.000 1.382 21 Y HN -0.285 7.541 8.280 -0.492 0.159 0.581 22 T N -1.706 112.892 114.554 0.072 0.000 3.097 22 T HA 0.111 4.463 4.350 0.003 0.000 0.332 22 T C -1.547 173.115 174.700 -0.063 0.000 1.269 22 T CA -0.420 61.677 62.100 -0.005 0.000 1.076 22 T CB 2.776 71.634 68.868 -0.017 0.000 1.209 22 T HN -0.158 8.132 8.240 0.084 0.000 0.474 23 c N 6.034 124.597 118.600 -0.062 0.000 2.662 23 c HA -0.092 4.411 4.570 -0.111 0.000 0.402 23 c C 1.128 175.162 174.090 -0.093 0.000 1.397 23 c CA 1.120 57.397 56.329 -0.087 0.000 1.575 23 c CB -1.820 40.648 42.510 -0.069 0.000 2.406 23 c HN 0.650 8.934 8.230 -0.038 -0.077 0.609 24 T N 7.647 122.130 114.554 -0.119 0.000 3.419 24 T HA 0.044 4.345 4.350 -0.082 0.000 0.228 24 T C -1.683 172.961 174.700 -0.094 0.000 0.939 24 T CA 0.356 62.396 62.100 -0.099 0.000 0.992 24 T CB -0.769 68.037 68.868 -0.104 0.000 1.186 24 T HN 0.306 8.451 8.240 -0.158 0.000 0.612 25 S N 0.247 115.891 115.700 -0.094 0.000 2.704 25 S HA 0.157 4.553 4.470 -0.123 0.000 0.296 25 S C -1.807 172.726 174.600 -0.111 0.000 1.138 25 S CA -1.576 56.562 58.200 -0.104 0.000 0.875 25 S CB 1.543 64.696 63.200 -0.079 0.000 1.151 25 S HN -0.413 7.723 8.310 -0.090 0.120 0.500 26 D N 0.850 121.175 120.400 -0.125 0.000 2.829 26 D HA 0.101 4.639 4.640 -0.171 0.000 0.250 26 D C -0.503 175.645 176.300 -0.254 0.000 1.304 26 D CA 1.942 55.852 54.000 -0.149 0.000 1.197 26 D CB 1.474 42.233 40.800 -0.068 0.000 1.501 26 D HN 0.282 8.581 8.370 -0.118 0.000 0.424 27 Y N -3.057 117.217 120.300 -0.043 0.000 2.664 27 Y HA 0.055 4.643 4.550 0.063 0.000 0.278 27 Y C -0.993 175.000 175.900 0.156 0.000 1.130 27 Y CA 1.833 59.979 58.100 0.076 0.000 1.260 27 Y CB 3.049 41.616 38.460 0.178 0.000 1.369 27 Y HN -0.367 7.911 8.280 -0.003 0.000 0.499 28 Y N -4.062 116.323 120.300 0.143 0.000 2.317 28 Y HA 0.591 5.280 4.550 0.067 -0.099 0.329 28 Y C -1.397 174.535 175.900 0.052 0.000 1.101 28 Y CA -2.112 56.038 58.100 0.084 0.000 1.228 28 Y CB 0.956 39.466 38.460 0.084 0.000 1.123 28 Y HN -0.697 7.531 8.280 -0.087 0.000 0.457 29 G N 3.544 112.370 108.800 0.043 0.000 2.793 29 G HA2 0.173 4.131 3.960 -0.003 0.000 0.248 29 G HA3 0.173 4.228 3.960 -0.072 -0.138 0.248 29 G C -2.913 171.985 174.900 -0.004 0.000 1.198 29 G CA 0.282 45.371 45.100 -0.017 0.000 0.865 29 G HN -0.087 8.250 8.290 0.079 0.000 0.534 30 N N -2.585 116.077 118.700 -0.063 0.000 2.710 30 N HA 0.161 5.028 4.740 -0.080 -0.175 0.257 30 N C -1.417 173.952 175.510 -0.235 0.000 1.327 30 N CA -0.149 52.831 53.050 -0.117 0.000 0.861 30 N CB 4.236 42.666 38.487 -0.095 0.000 1.532 30 N HN -0.353 7.978 8.380 -0.082 0.000 0.499 31 c N 0.575 119.004 118.600 -0.285 0.000 2.632 31 c HA 0.074 4.624 4.570 -0.237 -0.121 0.415 31 c C -0.727 172.938 174.090 -0.709 0.000 1.332 31 c CA 1.469 57.586 56.329 -0.354 0.000 1.874 31 c CB -1.954 40.409 42.510 -0.245 0.000 2.596 31 c HN 0.512 8.510 8.230 -0.209 0.107 0.590 32 S N 0.000 115.363 115.700 -0.562 0.000 0.000 32 S HA 0.000 3.901 4.470 -0.948 0.000 0.000 32 S CA 0.000 57.809 58.200 -0.653 0.000 0.000 32 S CB 0.000 62.786 63.200 -0.691 0.000 0.000 32 S HN 0.000 8.005 8.310 -0.328 0.109 0.000