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 1ews_9_A DATA FIRST_RESID 1 DATA SEQUENCE MPcScKKYcD PWEVIDGScG LFNSKYIccR EK 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 M HA 0.000 4.486 4.480 0.010 0.000 0.227 1 M C 0.000 176.310 176.300 0.017 0.000 1.140 1 M CA 0.000 55.308 55.300 0.013 0.000 0.988 1 M CB 0.000 32.608 32.600 0.013 0.000 1.302 2 P HA 0.092 4.525 4.420 0.022 0.000 0.214 2 P C -0.657 176.661 177.300 0.029 0.000 1.162 2 P CA 0.691 63.804 63.100 0.021 0.000 0.871 2 P CB 0.205 31.915 31.700 0.017 0.000 0.783 3 c N -3.540 115.074 118.600 0.024 0.000 2.484 3 c HA 0.059 4.649 4.570 0.032 0.000 0.409 3 c C -1.010 173.093 174.090 0.021 0.000 1.434 3 c CA -1.229 55.114 56.329 0.023 0.000 1.913 3 c CB 2.455 44.974 42.510 0.015 0.000 2.028 3 c HN -0.535 7.706 8.230 0.018 0.000 0.516 4 S N -1.583 114.124 115.700 0.012 0.000 2.543 4 S HA 0.138 4.613 4.470 0.009 0.000 0.273 4 S C -1.523 173.072 174.600 -0.008 0.000 1.152 4 S CA -0.744 57.459 58.200 0.006 0.000 0.910 4 S CB 2.683 65.891 63.200 0.014 0.000 1.105 4 S HN -0.089 8.225 8.310 0.007 0.000 0.465 5 c N 5.592 124.189 118.600 -0.005 0.000 2.365 5 c HA 0.193 4.927 4.570 0.000 -0.165 0.412 5 c C -0.585 173.499 174.090 -0.009 0.000 1.023 5 c CA -0.701 55.624 56.329 -0.006 0.000 1.287 5 c CB -2.650 39.853 42.510 -0.011 0.000 1.675 5 c HN 0.978 9.208 8.230 -0.000 0.000 0.520 6 K N 5.474 125.857 120.400 -0.029 0.000 2.138 6 K HA 0.201 4.505 4.320 -0.027 0.000 0.263 6 K C 0.389 177.005 176.600 0.027 0.000 0.965 6 K CA -1.329 54.916 56.287 -0.069 0.000 0.868 6 K CB 1.875 34.206 32.500 -0.283 0.000 1.083 6 K HN 0.117 8.322 8.250 -0.029 0.028 0.443 7 K N 3.285 123.756 120.400 0.117 0.000 2.209 7 K HA -0.266 4.196 4.320 0.236 0.000 0.204 7 K C -0.665 176.140 176.600 0.343 0.000 1.048 7 K CA 2.797 59.235 56.287 0.252 0.000 0.940 7 K CB 0.160 32.807 32.500 0.246 0.000 0.729 7 K HN 0.564 8.887 8.250 0.121 0.000 0.451 8 Y N -8.524 111.821 120.300 0.075 0.000 2.609 8 Y HA 0.292 4.825 4.550 -0.027 0.000 0.342 8 Y C -2.160 173.699 175.900 -0.069 0.000 1.058 8 Y CA -3.345 54.749 58.100 -0.010 0.000 1.055 8 Y CB 1.604 40.045 38.460 -0.032 0.000 1.292 8 Y HN -0.864 7.391 8.280 0.019 0.036 0.476 9 c N 1.682 120.147 118.600 -0.226 0.000 2.358 9 c HA 0.141 4.417 4.570 -0.489 0.000 0.342 9 c C -0.614 173.273 174.090 -0.339 0.000 1.234 9 c CA -0.542 55.571 56.329 -0.360 0.000 1.969 9 c CB 1.440 43.810 42.510 -0.233 0.000 2.346 9 c HN 0.100 8.308 8.230 -0.037 0.000 0.525 10 D N 3.574 123.605 120.400 -0.615 0.000 2.451 10 D HA 0.299 4.696 4.640 -0.405 0.000 0.259 10 D C -0.515 175.402 176.300 -0.640 0.000 1.201 10 D CA -1.107 52.410 54.000 -0.807 0.000 1.028 10 D CB 0.435 40.064 40.800 -1.951 0.000 1.095 10 D HN -0.034 7.910 8.370 -0.711 0.000 0.539 11 P HA -0.148 4.208 4.420 -0.106 0.000 0.216 11 P C -0.172 177.093 177.300 -0.057 0.000 1.150 11 P CA 1.937 64.957 63.100 -0.134 0.000 0.837 11 P CB 0.071 31.812 31.700 0.068 0.000 0.786 12 W N -6.414 114.889 121.300 0.005 0.000 3.438 12 W HA 0.238 4.958 4.660 -0.002 -0.062 0.322 12 W C -1.789 174.721 176.519 -0.015 0.000 1.261 12 W CA -2.141 55.202 57.345 -0.003 0.000 1.788 12 W CB -0.807 28.652 29.460 -0.001 0.000 1.065 12 W HN -0.392 7.544 8.180 -0.385 0.013 0.715 13 E N -0.769 119.196 120.200 -0.391 0.000 2.288 13 E HA 0.569 5.076 4.350 -0.145 -0.245 0.268 13 E C -1.820 174.663 176.600 -0.195 0.000 0.885 13 E CA -1.205 55.013 56.400 -0.304 0.000 0.767 13 E CB 4.178 33.572 29.700 -0.511 0.000 1.220 13 E HN -0.577 7.270 8.360 -0.465 0.234 0.427 14 V N 1.079 120.919 119.914 -0.123 0.000 2.969 14 V HA 0.415 4.467 4.120 -0.114 0.000 0.304 14 V C -1.483 174.567 176.094 -0.074 0.000 1.192 14 V CA -1.648 60.596 62.300 -0.093 0.000 0.962 14 V CB 4.652 36.442 31.823 -0.055 0.000 1.045 14 V HN 0.367 8.496 8.190 -0.099 0.002 0.428 15 I N 0.263 120.786 120.570 -0.078 0.000 2.919 15 I HA -0.350 3.800 4.170 -0.033 0.000 0.303 15 I C -1.340 174.769 176.117 -0.014 0.000 1.221 15 I CA 1.723 62.996 61.300 -0.045 0.000 1.444 15 I CB -0.180 37.781 38.000 -0.065 0.000 1.331 15 I HN 0.220 8.372 8.210 -0.098 0.000 0.572 16 D N 6.484 126.889 120.400 0.009 0.000 2.449 16 D HA 0.298 4.943 4.640 0.007 0.000 0.255 16 D C -0.668 175.647 176.300 0.025 0.000 1.121 16 D CA -0.463 53.545 54.000 0.012 0.000 0.830 16 D CB 2.209 43.014 40.800 0.008 0.000 1.280 16 D HN 0.254 8.638 8.370 0.023 0.000 0.522 17 G N -1.046 107.782 108.800 0.046 0.000 2.490 17 G HA2 0.036 4.023 3.960 0.045 0.000 0.308 17 G HA3 0.036 4.014 3.960 0.031 0.000 0.308 17 G C -2.533 172.422 174.900 0.092 0.000 1.286 17 G CA 0.246 45.376 45.100 0.051 0.000 0.825 17 G HN -0.670 7.655 8.290 0.059 0.000 0.479 18 S N -1.539 114.189 115.700 0.046 0.000 2.547 18 S HA 0.363 4.843 4.470 0.016 0.000 0.281 18 S C -0.990 173.568 174.600 -0.070 0.000 1.118 18 S CA -1.303 56.895 58.200 -0.004 0.000 0.947 18 S CB 1.897 65.096 63.200 -0.003 0.000 1.053 18 S HN 0.058 8.381 8.310 0.021 0.000 0.482 19 c N -0.041 118.478 118.600 -0.135 0.000 3.256 19 c HA 0.430 4.948 4.570 -0.086 0.000 0.361 19 c C -0.715 173.286 174.090 -0.149 0.000 1.665 19 c CA -2.186 54.076 56.329 -0.111 0.000 1.445 19 c CB 2.816 45.285 42.510 -0.070 0.000 2.144 19 c HN 0.069 8.062 8.230 -0.217 0.107 0.448 20 G N -0.834 107.905 108.800 -0.101 0.000 2.512 20 G HA2 -0.318 3.607 3.960 -0.058 0.000 0.254 20 G HA3 -0.318 3.582 3.960 -0.099 0.000 0.254 20 G C -0.417 174.432 174.900 -0.085 0.000 1.199 20 G CA 1.130 46.179 45.100 -0.085 0.000 0.941 20 G HN 0.087 8.330 8.290 -0.077 0.000 0.569 21 L N -1.078 120.111 121.223 -0.055 0.000 2.185 21 L HA 0.410 4.683 4.340 -0.111 0.000 0.202 21 L C 1.294 178.081 176.870 -0.139 0.000 1.234 21 L CA 1.014 55.822 54.840 -0.053 0.000 1.175 21 L CB 0.381 42.508 42.059 0.114 0.000 1.136 21 L HN -0.264 7.945 8.230 -0.034 0.000 0.643 22 F N 0.229 120.139 119.950 -0.066 0.000 2.783 22 F HA -0.006 4.493 4.527 -0.046 0.000 0.338 22 F C -1.169 174.575 175.800 -0.093 0.000 1.178 22 F CA -0.104 57.861 58.000 -0.057 0.000 1.343 22 F CB -1.812 37.169 39.000 -0.033 0.000 1.496 22 F HN -0.207 8.326 8.300 0.389 0.000 0.583 23 N N -3.116 115.540 118.700 -0.073 0.000 2.708 23 N HA -0.440 4.294 4.740 -0.258 -0.149 0.251 23 N C -0.495 174.742 175.510 -0.455 0.000 1.123 23 N CA 1.130 54.052 53.050 -0.213 0.000 0.739 23 N CB -1.273 37.168 38.487 -0.076 0.000 1.113 23 N HN -0.128 8.082 8.380 -0.115 0.100 0.561 24 S N -3.187 112.366 115.700 -0.245 0.000 2.399 24 S HA -0.267 4.148 4.470 -0.092 0.000 0.231 24 S C 0.404 174.751 174.600 -0.421 0.000 1.022 24 S CA 2.717 60.798 58.200 -0.198 0.000 0.983 24 S CB 0.328 63.517 63.200 -0.019 0.000 0.803 24 S HN 0.001 8.187 8.310 -0.098 0.065 0.480 25 K N -1.190 118.929 120.400 -0.469 0.000 2.095 25 K HA 0.298 4.523 4.320 -0.158 0.000 0.252 25 K C -1.101 175.083 176.600 -0.693 0.000 0.977 25 K CA -1.068 55.009 56.287 -0.350 0.000 0.900 25 K CB 2.076 34.488 32.500 -0.147 0.000 1.060 25 K HN -0.956 7.052 8.250 -0.365 0.024 0.449 26 Y N -1.391 118.905 120.300 -0.006 0.000 2.492 26 Y HA 0.126 4.668 4.550 -0.014 0.000 0.346 26 Y C -0.337 175.539 175.900 -0.041 0.000 0.997 26 Y CA -0.973 57.114 58.100 -0.022 0.000 1.025 26 Y CB 4.116 42.559 38.460 -0.028 0.000 1.263 26 Y HN -0.151 8.066 8.280 0.068 0.104 0.454 27 I N 3.335 123.969 120.570 0.106 0.000 2.243 27 I HA 0.036 4.374 4.170 0.021 -0.155 0.297 27 I C -0.925 175.213 176.117 0.035 0.000 1.161 27 I CA -0.391 60.934 61.300 0.042 0.000 1.298 27 I CB -0.904 37.110 38.000 0.024 0.000 1.475 27 I HN 0.116 8.276 8.210 0.124 0.124 0.561 28 c N 7.873 126.476 118.600 0.005 0.000 2.394 28 c HA 0.154 4.816 4.570 -0.031 -0.110 0.362 28 c C -0.445 173.623 174.090 -0.037 0.000 1.268 28 c CA -0.056 56.248 56.329 -0.042 0.000 1.828 28 c CB -1.360 41.077 42.510 -0.122 0.000 2.442 28 c HN 0.017 8.221 8.230 -0.001 0.026 0.549 29 c N 8.243 126.831 118.600 -0.019 0.000 2.407 29 c HA 0.325 4.907 4.570 0.019 0.000 0.366 29 c C -1.481 172.621 174.090 0.020 0.000 1.213 29 c CA -1.813 54.521 56.329 0.008 0.000 2.011 29 c CB 3.890 46.409 42.510 0.014 0.000 2.306 29 c HN 0.432 8.650 8.230 -0.021 0.000 0.527 30 R N 0.545 121.083 120.500 0.064 0.000 2.539 30 R HA 0.403 5.113 4.340 0.127 -0.293 0.275 30 R C -0.036 176.304 176.300 0.066 0.000 1.077 30 R CA 0.127 56.291 56.100 0.107 0.000 1.097 30 R CB 0.401 30.791 30.300 0.151 0.000 1.018 30 R HN 0.411 8.720 8.270 0.065 0.000 0.483 31 E N 1.676 121.919 120.200 0.072 0.000 2.318 31 E HA -0.085 4.284 4.350 0.031 0.000 0.193 31 E C -0.811 175.817 176.600 0.047 0.000 0.998 31 E CA 1.678 58.106 56.400 0.046 0.000 0.859 31 E CB 0.378 30.104 29.700 0.042 0.000 0.812 31 E HN 0.539 8.961 8.360 0.103 0.000 0.492 32 K N 0.000 120.437 120.400 0.061 0.000 0.000 32 K HA 0.000 4.340 4.320 0.034 0.000 0.000 32 K CA 0.000 56.314 56.287 0.044 0.000 0.000 32 K CB 0.000 32.523 32.500 0.039 0.000 0.000 32 K HN 0.000 8.268 8.250 0.087 0.034 0.000