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 3h3p_1_T DATA FIRST_RESID 44 DATA SEQUENCE DPNWFDITAQ LWEFSQELRN R 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 44 D HA 0.000 nan 4.640 nan 0.000 0.175 44 D C 0.000 176.336 176.300 0.060 0.000 2.045 44 D CA 0.000 54.028 54.000 0.046 0.000 0.868 44 D CB 0.000 40.821 40.800 0.035 0.000 0.688 45 P HA 0.489 nan 4.420 nan 0.000 0.268 45 P C -0.899 176.467 177.300 0.110 0.000 1.208 45 P CA 0.000 63.144 63.100 0.073 0.000 0.777 45 P CB 0.778 32.516 31.700 0.064 0.000 0.875 46 N N 0.677 119.454 118.700 0.129 0.000 2.407 46 N HA 0.069 4.809 4.740 -0.001 0.000 0.277 46 N C 0.054 175.705 175.510 0.234 0.000 0.995 46 N CA -0.797 52.377 53.050 0.206 0.000 0.903 46 N CB 0.445 39.058 38.487 0.210 0.000 1.218 46 N HN 0.606 nan 8.380 nan 0.000 0.487 47 W N 4.404 125.724 121.300 0.034 0.000 2.387 47 W HA -0.042 4.618 4.660 0.000 0.000 0.272 47 W C 0.345 176.761 176.519 -0.172 0.000 1.224 47 W CA 0.937 58.220 57.345 -0.103 0.000 1.210 47 W CB -0.176 29.154 29.460 -0.216 0.000 1.125 47 W HN 0.584 nan 8.180 nan 0.000 0.572 48 F N 0.221 120.286 119.950 0.191 0.000 2.661 48 F HA -0.055 4.472 4.527 -0.001 0.000 0.298 48 F C 1.615 177.362 175.800 -0.088 0.000 1.137 48 F CA 1.019 59.037 58.000 0.031 0.000 1.454 48 F CB -0.240 38.846 39.000 0.143 0.000 1.103 48 F HN -0.206 nan 8.300 nan 0.000 0.577 49 D N -0.452 119.987 120.400 0.066 0.000 2.349 49 D HA 0.113 4.753 4.640 -0.001 0.000 0.214 49 D C 2.205 178.473 176.300 -0.054 0.000 1.063 49 D CA 0.413 54.424 54.000 0.018 0.000 0.847 49 D CB 0.069 40.900 40.800 0.052 0.000 0.933 49 D HN 0.257 nan 8.370 nan 0.000 0.513 50 I N 1.154 121.625 120.570 -0.165 0.000 2.252 50 I HA -0.216 3.953 4.170 -0.001 0.000 0.245 50 I C 2.317 178.356 176.117 -0.131 0.000 1.102 50 I CA 1.299 62.496 61.300 -0.171 0.000 1.385 50 I CB -0.216 37.603 38.000 -0.300 0.000 1.064 50 I HN 0.041 nan 8.210 nan 0.000 0.414 51 T N -0.850 113.596 114.554 -0.180 0.000 2.915 51 T HA -0.058 4.292 4.350 -0.001 0.000 0.269 51 T C 1.954 176.671 174.700 0.028 0.000 1.071 51 T CA 0.843 62.889 62.100 -0.089 0.000 1.132 51 T CB -0.446 68.343 68.868 -0.132 0.000 0.878 51 T HN 0.335 nan 8.240 nan 0.000 0.479 52 A N 1.925 124.756 122.820 0.019 0.000 1.908 52 A HA -0.163 4.157 4.320 -0.001 0.000 0.218 52 A C 2.483 180.176 177.584 0.183 0.000 1.181 52 A CA 1.643 53.739 52.037 0.099 0.000 0.627 52 A CB -0.784 18.248 19.000 0.052 0.000 0.818 52 A HN 0.626 nan 8.150 nan 0.000 0.445 53 Q N -0.480 119.381 119.800 0.102 0.000 2.050 53 Q HA -0.073 4.267 4.340 -0.001 0.000 0.202 53 Q C 2.110 178.186 176.000 0.127 0.000 0.980 53 Q CA 1.423 57.283 55.803 0.095 0.000 0.840 53 Q CB -0.329 28.429 28.738 0.034 0.000 0.898 53 Q HN 0.675 nan 8.270 nan 0.000 0.424 54 L N -0.817 120.478 121.223 0.120 0.000 2.083 54 L HA -0.186 4.153 4.340 -0.001 0.000 0.209 54 L C 2.227 179.229 176.870 0.221 0.000 1.083 54 L CA 0.987 55.926 54.840 0.165 0.000 0.752 54 L CB -0.498 41.630 42.059 0.116 0.000 0.899 54 L HN 0.413 nan 8.230 nan 0.000 0.433 55 W N 1.639 122.961 121.300 0.038 0.000 2.335 55 W HA -0.241 4.417 4.660 -0.003 0.000 0.311 55 W C 2.387 178.927 176.519 0.036 0.000 1.213 55 W CA 1.828 59.186 57.345 0.021 0.000 1.274 55 W CB -0.159 29.302 29.460 0.001 0.000 1.148 55 W HN 0.097 nan 8.180 nan 0.000 0.498 56 E N -1.074 119.143 120.200 0.029 0.000 2.204 56 E HA -0.242 4.107 4.350 -0.001 0.000 0.195 56 E C 2.004 178.546 176.600 -0.097 0.000 0.990 56 E CA 1.328 57.637 56.400 -0.152 0.000 0.821 56 E CB -0.603 29.120 29.700 0.038 0.000 0.750 56 E HN 0.301 nan 8.360 nan 0.000 0.477 57 F N 0.965 120.829 119.950 -0.144 0.000 2.259 57 F HA -0.116 4.412 4.527 0.002 0.000 0.298 57 F C 2.077 177.783 175.800 -0.158 0.000 1.088 57 F CA 1.163 59.092 58.000 -0.120 0.000 1.358 57 F CB -0.263 38.698 39.000 -0.065 0.000 1.040 57 F HN -0.133 nan 8.300 nan 0.000 0.505 58 S N 0.355 115.847 115.700 -0.347 0.000 2.355 58 S HA -0.201 4.268 4.470 -0.001 0.000 0.222 58 S C 1.840 176.171 174.600 -0.448 0.000 1.031 58 S CA 1.103 59.038 58.200 -0.440 0.000 0.993 58 S CB -0.516 62.511 63.200 -0.290 0.000 0.859 58 S HN 0.392 nan 8.310 nan 0.000 0.453 59 Q N 1.181 120.640 119.800 -0.569 0.000 2.152 59 Q HA -0.163 4.176 4.340 -0.001 0.000 0.206 59 Q C 2.119 177.931 176.000 -0.314 0.000 0.985 59 Q CA 1.430 56.930 55.803 -0.506 0.000 0.863 59 Q CB -0.469 27.844 28.738 -0.708 0.000 0.904 59 Q HN 0.792 nan 8.270 nan 0.000 0.422 60 E N 0.149 120.188 120.200 -0.269 0.000 2.152 60 E HA -0.113 4.237 4.350 -0.001 0.000 0.192 60 E C 2.006 178.494 176.600 -0.186 0.000 0.983 60 E CA 0.252 56.555 56.400 -0.162 0.000 0.818 60 E CB 0.060 29.736 29.700 -0.041 0.000 0.758 60 E HN 0.281 nan 8.360 nan 0.000 0.467 61 L N 0.260 121.301 121.223 -0.304 0.000 1.973 61 L HA -0.140 4.200 4.340 -0.001 0.000 0.208 61 L C 2.894 179.653 176.870 -0.185 0.000 1.073 61 L CA 1.353 56.026 54.840 -0.277 0.000 0.746 61 L CB -0.384 41.440 42.059 -0.392 0.000 0.891 61 L HN 0.083 nan 8.230 nan 0.000 0.433 62 R N -0.019 120.367 120.500 -0.190 0.000 2.088 62 R HA -0.228 4.112 4.340 -0.001 0.000 0.232 62 R C 2.131 178.366 176.300 -0.109 0.000 1.136 62 R CA 2.085 58.105 56.100 -0.134 0.000 0.926 62 R CB -0.655 29.567 30.300 -0.130 0.000 0.837 62 R HN 0.292 nan 8.270 nan 0.000 0.429 63 N N 0.544 119.172 118.700 -0.120 0.000 2.348 63 N HA -0.135 4.604 4.740 -0.001 0.000 0.185 63 N C 0.762 176.229 175.510 -0.072 0.000 1.019 63 N CA 1.378 54.374 53.050 -0.091 0.000 0.880 63 N CB -0.051 38.375 38.487 -0.102 0.000 0.965 63 N HN 0.173 nan 8.380 nan 0.000 0.437 64 R N 0.000 120.453 120.500 -0.079 0.000 2.786 64 R HA 0.000 4.340 4.340 -0.001 0.000 0.208 64 R CA 0.000 56.066 56.100 -0.057 0.000 0.921 64 R CB 0.000 30.269 30.300 -0.052 0.000 0.687 64 R HN 0.000 nan 8.270 nan 0.000 0.535