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 2hzs_1_I DATA FIRST_RESID 195 DATA SEQUENCE PFNVDDVLKF TFTGEKHHHH HH 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 195 P HA 0.000 nan 4.420 nan 0.000 0.216 195 P C 0.000 177.233 177.300 -0.111 0.000 1.155 195 P CA 0.000 62.958 63.100 -0.237 0.000 0.800 195 P CB 0.000 31.389 31.700 -0.518 0.000 0.726 196 F N -0.757 119.208 119.950 0.026 0.000 2.900 196 F HA 0.496 5.023 4.527 0.000 0.000 0.321 196 F C -1.414 174.418 175.800 0.054 0.000 1.160 196 F CA -1.365 56.657 58.000 0.037 0.000 0.890 196 F CB 0.273 39.289 39.000 0.027 0.000 1.334 196 F HN -0.113 nan 8.300 nan 0.000 0.459 197 N N 1.323 120.295 118.700 0.452 0.000 2.439 197 N HA 0.279 5.020 4.740 0.000 0.000 0.249 197 N C 0.718 176.458 175.510 0.383 0.000 1.003 197 N CA -0.081 53.164 53.050 0.325 0.000 0.942 197 N CB 1.921 40.566 38.487 0.265 0.000 1.115 197 N HN 0.629 nan 8.380 nan 0.000 0.505 198 V N 3.628 123.751 119.914 0.349 0.000 2.250 198 V HA -0.292 3.828 4.120 0.000 0.000 0.250 198 V C 1.673 177.888 176.094 0.202 0.000 1.060 198 V CA 1.848 64.333 62.300 0.308 0.000 1.030 198 V CB -0.340 31.612 31.823 0.215 0.000 0.643 198 V HN 0.656 nan 8.190 nan 0.000 0.445 199 D N -0.253 120.247 120.400 0.166 0.000 2.123 199 D HA -0.172 4.468 4.640 0.000 0.000 0.196 199 D C 1.961 178.346 176.300 0.142 0.000 0.992 199 D CA 1.542 55.624 54.000 0.136 0.000 0.833 199 D CB -0.401 40.469 40.800 0.118 0.000 0.954 199 D HN 0.466 nan 8.370 nan 0.000 0.455 200 D N 0.063 120.558 120.400 0.159 0.000 2.117 200 D HA -0.095 4.545 4.640 0.000 0.000 0.197 200 D C 2.325 178.661 176.300 0.061 0.000 0.987 200 D CA 0.383 54.447 54.000 0.107 0.000 0.829 200 D CB -0.175 40.704 40.800 0.130 0.000 0.961 200 D HN 0.084 nan 8.370 nan 0.000 0.460 201 V N 1.210 121.157 119.914 0.056 0.000 2.295 201 V HA -0.217 3.903 4.120 0.000 0.000 0.246 201 V C 2.707 178.869 176.094 0.113 0.000 1.049 201 V CA 1.142 63.439 62.300 -0.005 0.000 1.024 201 V CB -0.491 31.226 31.823 -0.177 0.000 0.648 201 V HN 0.177 nan 8.190 nan 0.000 0.447 202 L N -0.204 121.104 121.223 0.140 0.000 1.989 202 L HA -0.225 4.115 4.340 0.000 0.000 0.211 202 L C 2.637 179.676 176.870 0.283 0.000 1.071 202 L CA 1.889 56.865 54.840 0.226 0.000 0.749 202 L CB -0.656 41.546 42.059 0.238 0.000 0.890 202 L HN 0.278 nan 8.230 nan 0.000 0.431 203 K N 0.303 120.820 120.400 0.195 0.000 2.127 203 K HA -0.274 4.046 4.320 0.000 0.000 0.208 203 K C 1.914 178.589 176.600 0.124 0.000 1.047 203 K CA 1.766 58.146 56.287 0.155 0.000 0.927 203 K CB -0.586 31.975 32.500 0.102 0.000 0.716 203 K HN 0.228 nan 8.250 nan 0.000 0.450 204 F N 0.965 120.912 119.950 -0.004 0.000 2.113 204 F HA -0.159 4.368 4.527 0.001 0.000 0.297 204 F C 2.062 177.842 175.800 -0.033 0.000 1.103 204 F CA 2.293 60.265 58.000 -0.048 0.000 1.248 204 F CB -1.069 37.872 39.000 -0.098 0.000 0.999 204 F HN 0.210 nan 8.300 nan 0.000 0.475 205 T N -2.049 112.352 114.554 -0.254 0.000 2.881 205 T HA -0.205 4.146 4.350 0.000 0.000 0.270 205 T C 1.763 176.174 174.700 -0.483 0.000 1.068 205 T CA 1.484 63.323 62.100 -0.435 0.000 1.131 205 T CB -1.102 67.605 68.868 -0.268 0.000 0.871 205 T HN 0.283 nan 8.240 nan 0.000 0.479 206 F N 2.038 121.864 119.950 -0.206 0.000 2.619 206 F HA 0.220 4.747 4.527 0.000 0.000 0.293 206 F C 2.607 178.310 175.800 -0.162 0.000 1.119 206 F CA 1.010 58.921 58.000 -0.147 0.000 1.445 206 F CB 0.259 39.211 39.000 -0.080 0.000 1.119 206 F HN 0.428 nan 8.300 nan 0.000 0.573 207 T N -5.658 108.871 114.554 -0.042 0.000 2.993 207 T HA 0.408 4.758 4.350 0.000 0.000 0.260 207 T C 1.568 176.176 174.700 -0.153 0.000 0.939 207 T CA 0.507 62.569 62.100 -0.064 0.000 0.886 207 T CB 0.532 69.400 68.868 0.000 0.000 1.209 207 T HN 0.267 nan 8.240 nan 0.000 0.518 208 G N 2.447 111.042 108.800 -0.341 0.000 2.176 208 G HA2 -0.234 3.726 3.960 0.000 0.000 0.253 208 G HA3 -0.234 3.726 3.960 0.000 0.000 0.253 208 G C -0.214 174.716 174.900 0.049 0.000 0.979 208 G CA 0.163 45.051 45.100 -0.353 0.000 0.641 208 G HN 1.028 nan 8.290 nan 0.000 0.530 209 E N 0.728 120.970 120.200 0.071 0.000 2.259 209 E HA 0.635 4.985 4.350 0.000 0.000 0.281 209 E C -0.163 176.483 176.600 0.077 0.000 1.027 209 E CA -0.575 55.883 56.400 0.097 0.000 0.838 209 E CB 1.179 30.924 29.700 0.075 0.000 1.066 209 E HN 0.289 nan 8.360 nan 0.000 0.401 210 K N 2.743 123.157 120.400 0.023 0.000 2.221 210 K HA 0.302 4.622 4.320 0.000 0.000 0.258 210 K C -0.862 175.713 176.600 -0.041 0.000 0.944 210 K CA -1.029 55.205 56.287 -0.088 0.000 0.823 210 K CB 1.149 33.599 32.500 -0.082 0.000 1.113 210 K HN 0.536 nan 8.250 nan 0.000 0.431 211 H N 1.937 121.027 119.070 0.033 0.000 2.517 211 H HA 0.143 4.699 4.556 0.000 0.000 0.317 211 H C 0.465 175.845 175.328 0.087 0.000 1.080 211 H CA -0.045 56.048 56.048 0.075 0.000 1.301 211 H CB 0.779 30.675 29.762 0.224 0.000 1.425 211 H HN 0.700 nan 8.280 nan 0.000 0.471 212 H N 1.352 120.427 119.070 0.008 0.000 2.562 212 H HA 0.077 4.633 4.556 0.001 0.000 0.267 212 H C 0.072 175.212 175.328 -0.313 0.000 0.959 212 H CA 0.060 55.981 56.048 -0.212 0.000 1.204 212 H CB 0.765 30.301 29.762 -0.377 0.000 1.430 212 H HN 0.500 nan 8.280 nan 0.000 0.545 213 H N -0.914 118.265 119.070 0.181 0.000 2.771 213 H HA 0.156 4.712 4.556 0.000 0.000 0.367 213 H C -0.852 174.374 175.328 -0.170 0.000 1.172 213 H CA -0.812 55.213 56.048 -0.038 0.000 1.186 213 H CB 1.251 30.900 29.762 -0.188 0.000 1.790 213 H HN 0.208 nan 8.280 nan 0.000 0.556 214 H N 1.356 120.343 119.070 -0.138 0.000 2.527 214 H HA 0.226 4.782 4.556 0.000 0.000 0.321 214 H C -0.577 174.537 175.328 -0.356 0.000 1.087 214 H CA 0.015 55.986 56.048 -0.130 0.000 1.337 214 H CB 0.284 30.035 29.762 -0.018 0.000 1.440 214 H HN 0.448 nan 8.280 nan 0.000 0.490 215 H N 3.868 122.630 119.070 -0.515 0.000 2.621 215 H HA 0.299 4.855 4.556 0.001 0.000 0.360 215 H C 0.185 175.271 175.328 -0.402 0.000 1.163 215 H CA -0.481 55.316 56.048 -0.419 0.000 1.194 215 H CB 1.158 30.717 29.762 -0.338 0.000 1.649 215 H HN 0.778 nan 8.280 nan 0.000 0.532 216 H N 0.000 118.994 119.070 -0.127 0.000 2.539 216 H HA 0.000 4.556 4.556 0.001 0.000 0.296 216 H CA 0.000 56.001 56.048 -0.078 0.000 1.023 216 H CB 0.000 29.739 29.762 -0.039 0.000 1.292 216 H HN 0.000 nan 8.280 nan 0.000 0.496