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 1eit_1_A DATA FIRST_RESID 1 DATA SEQUENCE EcVPENGHcR DWYDEccEGF YcScRQPPKc IcRNNN 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 E HA 0.000 4.374 4.350 0.039 0.000 0.291 1 E C 0.000 176.624 176.600 0.040 0.000 1.382 1 E CA 0.000 56.421 56.400 0.035 0.000 0.976 1 E CB 0.000 29.719 29.700 0.031 0.000 0.812 2 c N 1.608 120.239 118.600 0.051 0.000 1.519 2 c HA 0.619 5.219 4.570 0.050 0.000 0.102 2 c C -0.412 173.713 174.090 0.058 0.000 2.907 2 c CA -0.627 55.736 56.329 0.056 0.000 1.855 2 c CB 0.809 43.359 42.510 0.066 0.000 2.468 2 c HN 0.659 8.923 8.230 0.057 0.000 0.256 3 V N 1.926 121.879 119.914 0.066 0.000 2.293 3 V HA 0.369 4.511 4.120 0.035 0.000 0.275 3 V C -2.310 173.818 176.094 0.057 0.000 1.021 3 V CA -2.161 60.167 62.300 0.047 0.000 0.815 3 V CB 0.244 32.091 31.823 0.040 0.000 1.025 3 V HN 0.049 8.284 8.190 0.076 0.000 0.448 4 P HA -0.010 4.564 4.420 0.257 0.000 0.278 4 P C -0.734 176.413 177.300 -0.255 0.000 1.270 4 P CA -0.531 62.583 63.100 0.023 0.000 0.800 4 P CB 0.817 32.521 31.700 0.007 0.000 1.142 5 E N -0.377 119.370 120.200 -0.756 0.000 2.442 5 E HA -0.432 3.569 4.350 -0.833 -0.150 0.262 5 E C 0.206 176.525 176.600 -0.468 0.000 1.004 5 E CA 1.688 57.542 56.400 -0.910 0.000 0.928 5 E CB 0.151 28.922 29.700 -1.547 0.000 0.937 5 E HN 0.081 7.971 8.360 -0.784 0.000 0.446 6 N N 1.593 120.053 118.700 -0.402 0.000 2.809 6 N HA -0.381 4.153 4.740 -0.343 0.000 0.244 6 N C -0.409 174.845 175.510 -0.427 0.000 1.018 6 N CA 1.307 54.149 53.050 -0.347 0.000 0.917 6 N CB -1.654 36.679 38.487 -0.256 0.000 1.130 6 N HN -0.081 8.033 8.380 -0.444 0.000 0.591 7 G N -1.702 106.898 108.800 -0.333 0.000 2.403 7 G HA2 0.020 3.836 3.960 -0.240 0.000 0.259 7 G HA3 0.020 3.939 3.960 -0.146 -0.047 0.259 7 G C -0.941 173.797 174.900 -0.270 0.000 1.244 7 G CA -0.476 44.466 45.100 -0.263 0.000 0.849 7 G HN -0.635 7.351 8.290 -0.307 0.119 0.532 8 H N 1.893 120.952 119.070 -0.018 0.000 2.742 8 H HA 0.214 4.980 4.556 -0.009 -0.216 0.302 8 H C 0.351 175.693 175.328 0.024 0.000 1.069 8 H CA 0.383 56.430 56.048 -0.001 0.000 1.446 8 H CB -0.256 29.508 29.762 0.003 0.000 1.462 8 H HN 0.046 8.257 8.280 -0.115 0.000 0.499 9 c N 2.065 120.739 118.600 0.124 0.000 3.590 9 c HA 0.688 5.328 4.570 0.118 0.000 0.338 9 c C -1.923 172.257 174.090 0.151 0.000 3.308 9 c CA -2.895 53.502 56.329 0.114 0.000 1.716 9 c CB 3.642 46.193 42.510 0.069 0.000 3.622 9 c HN -0.412 7.757 8.230 0.114 0.130 0.515 10 R N -1.088 119.509 120.500 0.162 0.000 2.937 10 R HA 0.145 4.628 4.340 0.239 0.000 0.273 10 R C -1.338 175.069 176.300 0.178 0.000 1.176 10 R CA 0.062 56.300 56.100 0.229 0.000 1.132 10 R CB 2.799 33.292 30.300 0.321 0.000 1.270 10 R HN -0.117 8.231 8.270 0.130 0.000 0.425 11 D N 6.246 126.731 120.400 0.142 0.000 2.982 11 D HA 0.030 4.638 4.640 -0.054 0.000 0.238 11 D C -1.005 175.074 176.300 -0.369 0.000 1.168 11 D CA 1.584 55.539 54.000 -0.075 0.000 0.947 11 D CB -0.748 39.988 40.800 -0.108 0.000 1.147 11 D HN 0.157 8.647 8.370 0.199 0.000 0.450 12 W N -1.291 119.901 121.300 -0.180 0.000 4.873 12 W HA -0.062 4.392 4.660 -0.343 0.000 0.154 12 W C -0.168 176.037 176.519 -0.524 0.000 0.964 12 W CA 0.967 58.041 57.345 -0.452 0.000 1.703 12 W CB 1.387 30.393 29.460 -0.756 0.000 0.507 12 W HN 0.232 8.333 8.180 0.055 0.112 1.065 13 Y N -3.934 116.520 120.300 0.257 0.000 2.886 13 Y HA 0.033 4.666 4.550 0.138 0.000 0.244 13 Y C -0.410 175.555 175.900 0.108 0.000 1.017 13 Y CA 0.471 58.664 58.100 0.155 0.000 1.389 13 Y CB 0.919 39.455 38.460 0.127 0.000 1.477 13 Y HN -0.798 7.569 8.280 0.145 0.000 0.466 14 D N 1.179 121.733 120.400 0.256 0.000 2.347 14 D HA 0.013 4.740 4.640 0.146 0.000 0.235 14 D C -1.258 175.113 176.300 0.118 0.000 1.149 14 D CA 0.214 54.312 54.000 0.164 0.000 0.850 14 D CB 0.485 41.376 40.800 0.153 0.000 1.061 14 D HN -0.289 8.273 8.370 0.319 0.000 0.487 15 E N 4.602 124.858 120.200 0.092 0.000 2.194 15 E HA 0.128 4.515 4.350 0.062 0.000 0.284 15 E C -1.144 175.498 176.600 0.070 0.000 1.035 15 E CA -0.690 55.751 56.400 0.069 0.000 0.836 15 E CB 1.458 31.192 29.700 0.056 0.000 1.070 15 E HN 0.107 8.524 8.360 0.095 0.000 0.401 16 c N 5.146 123.790 118.600 0.073 0.000 2.604 16 c HA 0.029 4.824 4.570 0.088 -0.172 0.396 16 c C 1.115 175.265 174.090 0.100 0.000 1.282 16 c CA -0.343 56.041 56.329 0.092 0.000 2.292 16 c CB -0.536 42.032 42.510 0.097 0.000 2.633 16 c HN 0.441 8.713 8.230 0.070 0.000 0.620 17 c N 5.762 124.443 118.600 0.136 0.000 2.745 17 c HA -0.147 4.457 4.570 0.057 0.000 0.387 17 c C 0.243 174.352 174.090 0.032 0.000 1.312 17 c CA 0.751 57.130 56.329 0.084 0.000 2.204 17 c CB 0.902 43.470 42.510 0.096 0.000 2.686 17 c HN 0.097 8.439 8.230 0.186 0.000 0.705 18 E N 3.603 123.792 120.200 -0.018 0.000 1.941 18 E HA -0.150 4.189 4.350 -0.020 0.000 0.275 18 E C -0.370 176.152 176.600 -0.131 0.000 1.113 18 E CA 0.682 57.055 56.400 -0.046 0.000 0.878 18 E CB -1.725 27.955 29.700 -0.033 0.000 1.070 18 E HN 0.601 8.949 8.360 -0.019 0.000 0.399 19 G N 3.531 112.224 108.800 -0.178 0.000 3.511 19 G HA2 -0.118 3.690 3.960 -0.254 0.000 0.218 19 G HA3 -0.118 3.508 3.960 -0.557 0.000 0.218 19 G C -1.986 172.612 174.900 -0.503 0.000 1.001 19 G CA 0.135 45.002 45.100 -0.389 0.000 0.877 19 G HN -0.072 8.126 8.290 -0.087 0.040 0.450 20 F N 0.517 120.478 119.950 0.020 0.000 2.539 20 F HA 0.449 5.046 4.527 -0.002 -0.071 0.318 20 F C -1.254 174.558 175.800 0.020 0.000 1.135 20 F CA -1.671 56.321 58.000 -0.013 0.000 0.915 20 F CB 2.544 41.499 39.000 -0.076 0.000 1.176 20 F HN -0.793 7.445 8.300 -0.103 0.000 0.440 21 Y N 0.488 120.871 120.300 0.138 0.000 2.309 21 Y HA 0.283 4.861 4.550 0.047 0.000 0.327 21 Y C -0.625 175.313 175.900 0.065 0.000 1.172 21 Y CA -1.693 56.447 58.100 0.067 0.000 1.280 21 Y CB 0.800 39.278 38.460 0.030 0.000 1.234 21 Y HN 0.159 8.537 8.280 0.164 0.000 0.512 22 c N 6.733 125.426 118.600 0.155 0.000 2.459 22 c HA 0.058 4.758 4.570 0.001 -0.129 0.358 22 c C 0.108 174.261 174.090 0.105 0.000 1.162 22 c CA -0.566 55.804 56.329 0.070 0.000 1.559 22 c CB -2.171 40.384 42.510 0.075 0.000 2.132 22 c HN 0.606 8.944 8.230 0.180 0.000 0.536 23 S N 7.228 122.924 115.700 -0.006 0.000 2.423 23 S HA 0.038 4.623 4.470 0.193 0.000 0.302 23 S C -0.794 173.841 174.600 0.060 0.000 1.143 23 S CA 0.135 58.364 58.200 0.048 0.000 1.080 23 S CB 0.156 63.297 63.200 -0.098 0.000 1.081 23 S HN 0.056 8.282 8.310 -0.139 0.000 0.522 24 c N 9.238 127.897 118.600 0.098 0.000 2.170 24 c HA 0.286 5.017 4.570 0.100 -0.101 0.339 24 c C 0.857 175.008 174.090 0.102 0.000 1.056 24 c CA -0.963 55.431 56.329 0.108 0.000 1.535 24 c CB -1.391 41.205 42.510 0.144 0.000 1.785 24 c HN 0.596 8.897 8.230 0.118 0.000 0.440 25 R N 2.833 123.382 120.500 0.081 0.000 2.094 25 R HA -0.263 4.118 4.340 0.069 0.000 0.239 25 R C 0.728 177.070 176.300 0.070 0.000 1.137 25 R CA 2.307 58.448 56.100 0.069 0.000 0.943 25 R CB 0.451 30.783 30.300 0.054 0.000 0.850 25 R HN 0.070 8.384 8.270 0.073 0.000 0.433 26 Q N -1.933 117.910 119.800 0.072 0.000 2.444 26 Q HA 0.478 4.863 4.340 0.075 0.000 0.251 26 Q C -2.845 173.202 176.000 0.078 0.000 0.939 26 Q CA -3.083 52.761 55.803 0.068 0.000 0.740 26 Q CB 1.990 30.756 28.738 0.048 0.000 1.308 26 Q HN -0.593 7.722 8.270 0.074 0.000 0.461 27 P HA 0.153 4.649 4.420 0.128 0.000 0.264 27 P C -1.719 175.616 177.300 0.059 0.000 1.183 27 P CA -0.511 62.654 63.100 0.110 0.000 0.763 27 P CB -0.235 31.555 31.700 0.150 0.000 0.807 28 P HA -0.006 4.486 4.420 0.120 0.000 0.245 28 P C -1.319 176.034 177.300 0.089 0.000 1.206 28 P CA 0.247 63.397 63.100 0.082 0.000 0.781 28 P CB 0.749 32.482 31.700 0.054 0.000 0.994 29 K N -0.524 119.919 120.400 0.071 0.000 2.339 29 K HA -0.006 4.358 4.320 0.074 0.000 0.286 29 K C -1.693 174.969 176.600 0.105 0.000 1.050 29 K CA 0.351 56.684 56.287 0.076 0.000 0.956 29 K CB -0.266 32.263 32.500 0.049 0.000 0.990 29 K HN -0.502 7.783 8.250 0.058 0.000 0.475 30 c N 1.354 120.036 118.600 0.137 0.000 3.311 30 c HA 0.712 5.473 4.570 0.086 -0.139 0.325 30 c C -1.959 172.193 174.090 0.103 0.000 1.352 30 c CA -1.189 55.208 56.329 0.112 0.000 1.308 30 c CB 2.881 45.461 42.510 0.116 0.000 1.619 30 c HN 0.323 8.657 8.230 0.174 0.000 0.469 31 I N -4.515 116.057 120.570 0.004 0.000 3.181 31 I HA 0.798 5.092 4.170 -0.122 -0.198 0.311 31 I C -2.080 173.962 176.117 -0.124 0.000 1.287 31 I CA -2.533 58.702 61.300 -0.108 0.000 0.958 31 I CB 3.525 41.405 38.000 -0.200 0.000 1.294 31 I HN -0.048 8.172 8.210 0.015 0.000 0.467 32 c N 0.628 119.121 118.600 -0.177 0.000 2.514 32 c HA 0.156 4.782 4.570 -0.121 -0.128 0.392 32 c C -0.474 173.438 174.090 -0.296 0.000 1.294 32 c CA 0.710 56.925 56.329 -0.192 0.000 1.957 32 c CB -1.190 41.199 42.510 -0.202 0.000 2.541 32 c HN 0.256 8.348 8.230 -0.229 0.000 0.569 33 R N 4.466 124.780 120.500 -0.309 0.000 2.515 33 R HA 0.238 4.407 4.340 -0.286 0.000 0.291 33 R C -2.253 173.863 176.300 -0.306 0.000 1.046 33 R CA -1.781 54.082 56.100 -0.396 0.000 0.914 33 R CB 3.118 33.069 30.300 -0.580 0.000 1.191 33 R HN 0.091 8.220 8.270 -0.236 0.000 0.435 34 N N 5.427 124.129 118.700 0.004 0.000 2.492 34 N HA -0.166 4.808 4.740 0.389 0.000 0.262 34 N C -0.995 174.639 175.510 0.206 0.000 1.202 34 N CA 0.862 54.049 53.050 0.228 0.000 0.926 34 N CB 1.517 40.154 38.487 0.251 0.000 1.078 34 N HN 0.424 8.779 8.380 -0.041 0.000 0.454 35 N N 5.472 124.346 118.700 0.289 0.000 2.411 35 N HA 0.004 5.008 4.740 0.441 0.000 0.259 35 N C -1.375 174.222 175.510 0.145 0.000 1.103 35 N CA 0.162 53.388 53.050 0.293 0.000 0.954 35 N CB 0.578 39.188 38.487 0.206 0.000 1.085 35 N HN 0.013 8.529 8.380 0.226 0.000 0.485 36 N N 0.000 118.778 118.700 0.129 0.000 1.763 36 N HA 0.000 4.778 4.740 0.063 0.000 0.220 36 N CA 0.000 53.096 53.050 0.077 0.000 0.885 36 N CB 0.000 38.533 38.487 0.077 0.000 1.341 36 N HN 0.000 8.484 8.380 0.173 0.000 0.667