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 1hvn_1_E DATA FIRST_RESID 1 DATA SEQUENCE VKCFNCGKEG HIARNCRA 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 V HA 0.000 4.071 4.120 -0.081 0.000 0.244 1 V C 0.000 175.979 176.094 -0.191 0.000 1.182 1 V CA 0.000 62.241 62.300 -0.098 0.000 1.235 1 V CB 0.000 31.787 31.823 -0.061 0.000 1.184 2 K N 3.227 123.434 120.400 -0.322 0.000 2.259 2 K HA 0.449 4.608 4.320 -0.381 -0.068 0.252 2 K C -1.454 174.711 176.600 -0.725 0.000 0.936 2 K CA -1.664 54.319 56.287 -0.506 0.000 0.810 2 K CB 1.536 33.698 32.500 -0.564 0.000 1.143 2 K HN -0.026 8.044 8.250 -0.299 0.000 0.427 3 C N 3.146 122.075 119.300 -0.619 0.000 2.679 3 C HA -0.111 4.143 4.460 -0.415 -0.043 0.417 3 C C -0.359 174.274 174.990 -0.595 0.000 1.302 3 C CA 1.347 60.038 59.018 -0.547 0.000 1.973 3 C CB 0.553 27.911 27.740 -0.638 0.000 2.715 3 C HN 0.564 8.355 8.230 -0.558 0.103 0.628 4 F N 2.314 122.233 119.950 -0.053 0.000 2.831 4 F HA 0.120 4.631 4.527 -0.026 0.000 0.334 4 F C 0.336 176.135 175.800 -0.001 0.000 1.071 4 F CA 0.408 58.394 58.000 -0.023 0.000 1.172 4 F CB 0.517 39.506 39.000 -0.019 0.000 1.054 4 F HN 0.257 8.523 8.300 -0.057 0.000 0.572 5 N N 0.497 119.287 118.700 0.151 0.000 2.104 5 N HA -0.222 4.586 4.740 0.113 0.000 0.190 5 N C 1.084 176.654 175.510 0.100 0.000 1.024 5 N CA 2.702 55.821 53.050 0.116 0.000 0.853 5 N CB 0.399 38.949 38.487 0.106 0.000 1.008 5 N HN 0.105 8.545 8.380 0.099 0.000 0.424 6 C N -6.955 112.396 119.300 0.085 0.000 2.341 6 C HA 0.572 5.075 4.460 0.071 0.000 0.372 6 C C 0.937 175.953 174.990 0.043 0.000 1.430 6 C CA 0.069 59.130 59.018 0.071 0.000 2.316 6 C CB 3.227 31.025 27.740 0.097 0.000 2.416 6 C HN -0.440 7.831 8.230 0.068 0.000 0.583 7 G N 1.425 110.209 108.800 -0.026 0.000 2.183 7 G HA2 -0.259 3.736 3.960 -0.121 0.000 0.168 7 G HA3 -0.259 3.709 3.960 0.013 0.000 0.168 7 G C -0.884 173.942 174.900 -0.122 0.000 1.008 7 G CA -0.254 44.808 45.100 -0.064 0.000 0.677 7 G HN -0.093 8.071 8.290 -0.074 0.082 0.498 8 K N 0.242 120.562 120.400 -0.133 0.000 2.109 8 K HA 0.169 4.439 4.320 -0.084 0.000 0.243 8 K C -1.399 175.052 176.600 -0.248 0.000 1.006 8 K CA -0.996 55.218 56.287 -0.123 0.000 0.917 8 K CB 1.662 34.162 32.500 -0.001 0.000 1.081 8 K HN -0.561 7.604 8.250 -0.141 0.000 0.468 9 E N -2.283 117.814 120.200 -0.171 0.000 2.249 9 E HA -0.092 4.116 4.350 -0.237 0.000 0.280 9 E C 0.177 176.665 176.600 -0.187 0.000 1.016 9 E CA -0.048 56.242 56.400 -0.183 0.000 0.830 9 E CB 0.410 30.049 29.700 -0.101 0.000 1.081 9 E HN 0.116 8.419 8.360 -0.095 0.000 0.395 10 G N 6.138 114.811 108.800 -0.213 0.000 3.102 10 G HA2 -0.326 3.581 3.960 -0.087 0.000 0.200 10 G HA3 -0.326 3.603 3.960 -0.052 0.000 0.200 10 G C -0.943 173.865 174.900 -0.154 0.000 1.685 10 G CA -0.177 44.848 45.100 -0.124 0.000 1.299 10 G HN 0.184 8.339 8.290 -0.225 0.000 0.576 11 H N 1.890 120.922 119.070 -0.063 0.000 2.570 11 H HA 0.285 4.819 4.556 -0.037 0.000 0.342 11 H C -1.414 173.882 175.328 -0.052 0.000 1.245 11 H CA -1.878 54.142 56.048 -0.047 0.000 1.318 11 H CB 2.538 32.280 29.762 -0.034 0.000 1.694 11 H HN -0.372 7.585 8.280 -0.539 0.000 0.592 12 I N -2.831 117.798 120.570 0.099 0.000 2.713 12 I HA -0.015 4.138 4.170 -0.029 0.000 0.300 12 I C 0.463 176.658 176.117 0.129 0.000 1.009 12 I CA -1.400 59.932 61.300 0.054 0.000 1.305 12 I CB 2.277 40.314 38.000 0.063 0.000 1.430 12 I HN 0.014 8.342 8.210 0.197 0.000 0.546 13 A N 6.943 129.808 122.820 0.074 0.000 1.884 13 A HA -0.338 4.048 4.320 0.109 0.000 0.219 13 A C 2.143 179.781 177.584 0.090 0.000 1.197 13 A CA 3.271 55.366 52.037 0.097 0.000 0.637 13 A CB -0.748 18.311 19.000 0.098 0.000 0.827 13 A HN 0.470 8.643 8.150 0.039 0.000 0.450 14 R N -2.479 118.064 120.500 0.072 0.000 2.193 14 R HA -0.194 4.174 4.340 0.047 0.000 0.229 14 R C 0.798 177.127 176.300 0.047 0.000 1.110 14 R CA 1.648 57.779 56.100 0.052 0.000 0.988 14 R CB -0.547 29.777 30.300 0.042 0.000 0.871 14 R HN 0.259 8.569 8.270 0.067 0.000 0.458 15 N N -5.808 112.930 118.700 0.064 0.000 2.200 15 N HA -0.006 4.745 4.740 0.018 0.000 0.224 15 N C 0.155 175.673 175.510 0.012 0.000 1.179 15 N CA -0.394 52.677 53.050 0.036 0.000 0.877 15 N CB 1.198 39.704 38.487 0.032 0.000 1.072 15 N HN -0.459 7.795 8.380 0.097 0.185 0.519 16 C N -0.192 119.143 119.300 0.058 0.000 2.238 16 C HA -0.161 4.254 4.460 -0.076 0.000 0.239 16 C C 0.202 175.173 174.990 -0.032 0.000 2.797 16 C CA 1.334 60.366 59.018 0.025 0.000 1.734 16 C CB 0.442 28.256 27.740 0.123 0.000 1.903 16 C HN 0.044 8.171 8.230 0.070 0.145 0.497 17 R N -0.669 119.823 120.500 -0.014 0.000 1.775 17 R HA -0.043 4.290 4.340 -0.012 0.000 0.034 17 R C -1.203 175.095 176.300 -0.004 0.000 0.819 17 R CA 0.327 56.414 56.100 -0.021 0.000 3.377 17 R CB 0.113 30.382 30.300 -0.052 0.000 0.892 17 R HN 0.342 8.621 8.270 0.015 0.000 0.564 18 A N 0.000 122.823 122.820 0.006 0.000 0.000 18 A HA 0.000 4.338 4.320 0.030 0.000 0.000 18 A CA 0.000 52.049 52.037 0.019 0.000 0.000 18 A CB 0.000 19.017 19.000 0.028 0.000 0.000 18 A HN 0.000 8.153 8.150 0.005 0.000 0.000