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 1wo4_1_A DATA FIRST_RESID 1 DATA SEQUENCE AVSACALSKC AAAANVAAHM THCAK 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 A HA 0.000 4.440 4.320 0.200 0.000 0.244 1 A C 0.000 177.504 177.584 -0.133 0.000 1.274 1 A CA 0.000 52.142 52.037 0.175 0.000 0.836 1 A CB 0.000 19.035 19.000 0.058 0.000 0.831 2 V N 1.889 121.495 119.914 -0.513 0.000 2.688 2 V HA -0.350 2.692 4.120 -1.797 0.000 0.256 2 V C 0.812 176.689 176.094 -0.361 0.000 1.084 2 V CA 2.824 64.614 62.300 -0.851 0.000 1.103 2 V CB 0.470 32.038 31.823 -0.424 0.000 0.688 2 V HN 0.402 8.495 8.190 -0.162 0.000 0.480 3 S N 0.444 116.033 115.700 -0.184 0.000 2.406 3 S HA -0.154 4.260 4.470 -0.093 0.000 0.228 3 S C 0.039 174.597 174.600 -0.069 0.000 1.020 3 S CA 2.475 60.618 58.200 -0.096 0.000 0.965 3 S CB -0.259 62.910 63.200 -0.052 0.000 0.798 3 S HN 0.157 8.331 8.310 -0.151 0.045 0.488 4 A N -0.265 122.522 122.820 -0.054 0.000 2.574 4 A HA 0.208 4.522 4.320 -0.009 0.000 0.283 4 A C -1.292 176.307 177.584 0.025 0.000 1.270 4 A CA -1.167 50.867 52.037 -0.005 0.000 0.945 4 A CB -0.026 18.987 19.000 0.020 0.000 1.127 4 A HN -0.461 7.520 8.150 -0.063 0.131 0.522 5 C N 0.826 120.107 119.300 -0.031 0.000 2.465 5 C HA -0.209 4.454 4.460 0.339 0.000 0.402 5 C C 1.003 176.053 174.990 0.099 0.000 1.448 5 C CA 1.297 60.371 59.018 0.094 0.000 1.589 5 C CB -0.260 27.442 27.740 -0.064 0.000 2.535 5 C HN -0.656 7.298 8.230 -0.143 0.190 0.600 6 A N 8.229 131.131 122.820 0.137 0.000 1.970 6 A HA -0.070 4.284 4.320 0.058 0.000 0.216 6 A C 0.110 177.733 177.584 0.065 0.000 1.170 6 A CA 1.054 53.139 52.037 0.079 0.000 0.645 6 A CB 0.440 19.481 19.000 0.069 0.000 0.816 6 A HN 0.452 8.723 8.150 0.203 0.000 0.447 7 L N -3.899 117.377 121.223 0.088 0.000 2.492 7 L HA 0.384 4.748 4.340 0.041 0.000 0.263 7 L C -0.431 176.471 176.870 0.053 0.000 1.062 7 L CA -1.279 53.598 54.840 0.060 0.000 0.817 7 L CB 0.359 42.452 42.059 0.056 0.000 1.441 7 L HN -0.802 7.510 8.230 0.135 0.000 0.493 8 S N -0.283 115.437 115.700 0.034 0.000 2.586 8 S HA -0.184 4.296 4.470 0.017 0.000 0.256 8 S C -0.121 174.498 174.600 0.032 0.000 1.392 8 S CA 0.904 59.118 58.200 0.024 0.000 0.983 8 S CB 0.410 63.618 63.200 0.013 0.000 0.897 8 S HN -0.029 8.296 8.310 0.026 0.000 0.566 9 K N 0.874 121.284 120.400 0.017 0.000 2.524 9 K HA -0.251 4.066 4.320 -0.006 0.000 0.279 9 K C -0.347 176.277 176.600 0.039 0.000 0.993 9 K CA 1.167 57.460 56.287 0.011 0.000 1.030 9 K CB 0.356 32.858 32.500 0.003 0.000 0.891 9 K HN -0.048 8.209 8.250 0.010 0.000 0.488 10 C N 5.101 124.430 119.300 0.049 0.000 2.562 10 C HA 0.225 4.763 4.460 0.131 0.000 0.332 10 C C -0.763 174.279 174.990 0.087 0.000 1.201 10 C CA -1.105 57.989 59.018 0.127 0.000 1.803 10 C CB 0.666 28.584 27.740 0.297 0.000 2.328 10 C HN 0.494 8.723 8.230 -0.003 0.000 0.500 11 A N 1.151 124.041 122.820 0.117 0.000 4.207 11 A HA -0.197 4.176 4.320 0.087 0.000 0.604 11 A C -1.477 176.133 177.584 0.043 0.000 0.810 11 A CA 0.602 52.685 52.037 0.077 0.000 0.449 11 A CB 0.190 19.227 19.000 0.062 0.000 3.445 11 A HN 0.112 8.360 8.150 0.163 0.000 0.518 12 A N 0.024 122.863 122.820 0.033 0.000 2.701 12 A HA 0.102 4.433 4.320 0.017 0.000 0.297 12 A C -0.638 176.954 177.584 0.013 0.000 1.197 12 A CA 0.546 52.595 52.037 0.020 0.000 0.963 12 A CB 0.222 19.234 19.000 0.019 0.000 1.175 12 A HN 0.261 8.433 8.150 0.036 0.000 0.531 13 A N -2.614 120.213 122.820 0.012 0.000 2.716 13 A HA -0.033 4.289 4.320 0.004 0.000 0.206 13 A C -0.673 176.913 177.584 0.003 0.000 1.811 13 A CA 0.729 52.770 52.037 0.006 0.000 1.537 13 A CB -0.675 18.330 19.000 0.008 0.000 0.975 13 A HN -0.258 7.831 8.150 0.015 0.070 0.698 14 A N -1.130 121.689 122.820 -0.002 0.000 2.872 14 A HA -0.329 3.978 4.320 -0.022 0.000 0.273 14 A C -0.873 176.709 177.584 -0.003 0.000 1.442 14 A CA 0.526 52.557 52.037 -0.010 0.000 0.801 14 A CB -1.497 17.496 19.000 -0.012 0.000 1.031 14 A HN 0.058 8.208 8.150 -0.001 0.000 0.582 15 N N -1.234 117.473 118.700 0.010 0.000 2.671 15 N HA -0.116 4.631 4.740 0.012 0.000 0.274 15 N C 0.329 175.859 175.510 0.033 0.000 1.188 15 N CA -0.328 52.734 53.050 0.019 0.000 1.065 15 N CB -1.080 37.423 38.487 0.027 0.000 1.415 15 N HN -0.085 8.283 8.380 0.015 0.021 0.511 16 V N 4.244 124.173 119.914 0.025 0.000 2.332 16 V HA -0.487 3.674 4.120 0.069 0.000 0.248 16 V C 1.239 177.382 176.094 0.080 0.000 1.055 16 V CA 4.235 66.573 62.300 0.063 0.000 1.038 16 V CB -0.334 31.514 31.823 0.040 0.000 0.651 16 V HN -0.258 7.907 8.190 0.011 0.031 0.450 17 A N -0.475 122.358 122.820 0.021 0.000 1.908 17 A HA -0.335 3.971 4.320 -0.025 0.000 0.218 17 A C 1.780 179.322 177.584 -0.069 0.000 1.181 17 A CA 3.095 55.120 52.037 -0.019 0.000 0.627 17 A CB -1.106 17.884 19.000 -0.016 0.000 0.818 17 A HN 0.099 8.259 8.150 0.017 0.000 0.445 18 A N -3.248 119.547 122.820 -0.041 0.000 1.972 18 A HA -0.270 4.001 4.320 -0.081 0.000 0.219 18 A C 0.579 178.001 177.584 -0.271 0.000 1.169 18 A CA 2.643 54.637 52.037 -0.071 0.000 0.635 18 A CB -0.821 18.194 19.000 0.025 0.000 0.810 18 A HN 0.019 8.340 8.150 -0.004 -0.174 0.446 19 H N -1.524 117.378 119.070 -0.280 0.000 2.294 19 H HA -0.159 4.166 4.556 -0.386 0.000 0.306 19 H C 2.161 177.172 175.328 -0.528 0.000 1.065 19 H CA 2.512 58.342 56.048 -0.363 0.000 1.343 19 H CB 0.134 29.858 29.762 -0.063 0.000 1.396 19 H HN -0.975 7.185 8.280 0.046 0.147 0.506 20 M N -0.958 118.322 119.600 -0.535 0.000 2.279 20 M HA -0.264 4.046 4.480 -0.700 -0.250 0.264 20 M C 1.629 177.700 176.300 -0.381 0.000 1.062 20 M CA 3.208 58.219 55.300 -0.481 0.000 1.099 20 M CB -0.035 32.465 32.600 -0.168 0.000 1.394 20 M HN 0.475 8.588 8.290 -0.115 0.108 0.426 21 T N -2.969 111.356 114.554 -0.382 0.000 2.822 21 T HA -0.287 3.971 4.350 -0.152 0.000 0.270 21 T C 0.896 175.480 174.700 -0.192 0.000 1.064 21 T CA 2.436 64.387 62.100 -0.249 0.000 1.131 21 T CB 0.326 69.076 68.868 -0.198 0.000 0.858 21 T HN -0.261 7.716 8.240 -0.390 0.028 0.483 22 H N -7.362 111.638 119.070 -0.116 0.000 3.535 22 H HA 0.215 4.727 4.556 -0.074 0.000 0.260 22 H C -1.254 173.985 175.328 -0.149 0.000 1.173 22 H CA -0.606 55.382 56.048 -0.099 0.000 1.168 22 H CB 1.532 31.259 29.762 -0.059 0.000 1.568 22 H HN -0.215 7.367 8.280 -0.886 0.166 0.602 23 C N 2.073 121.251 119.300 -0.204 0.000 2.271 23 C HA 0.210 4.648 4.460 -0.036 0.000 0.323 23 C C -1.715 173.133 174.990 -0.236 0.000 1.245 23 C CA 0.253 59.125 59.018 -0.243 0.000 1.548 23 C CB -0.443 26.882 27.740 -0.691 0.000 2.214 23 C HN 0.247 7.947 8.230 -0.505 0.227 0.477 24 A N 4.515 127.283 122.820 -0.087 0.000 2.869 24 A HA 0.132 4.423 4.320 -0.049 0.000 0.197 24 A C -2.535 175.041 177.584 -0.013 0.000 0.953 24 A CA 0.566 52.573 52.037 -0.051 0.000 1.218 24 A CB -0.252 18.716 19.000 -0.053 0.000 1.249 24 A HN 0.518 8.642 8.150 -0.043 0.000 0.512 25 K N 0.000 120.402 120.400 0.003 0.000 0.000 25 K HA 0.000 4.326 4.320 0.010 0.000 0.000 25 K CA 0.000 56.294 56.287 0.013 0.000 0.000 25 K CB 0.000 32.505 32.500 0.009 0.000 0.000 25 K HN 0.000 8.254 8.250 0.007 0.000 0.000