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_S DATA FIRST_RESID 44 DATA SEQUENCE DPNWFDITAQ LWEFSQEL 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 0.000 176.332 176.300 0.053 0.000 2.045 44 D CA 0.000 54.024 54.000 0.040 0.000 0.868 44 D CB 0.000 40.819 40.800 0.031 0.000 0.688 45 P HA 0.224 nan 4.420 nan 0.000 0.264 45 P C -0.709 176.645 177.300 0.090 0.000 1.183 45 P CA 0.285 63.422 63.100 0.060 0.000 0.763 45 P CB 0.262 31.993 31.700 0.050 0.000 0.807 46 N N 1.398 120.162 118.700 0.106 0.000 2.444 46 N HA 0.056 4.795 4.740 -0.002 0.000 0.262 46 N C 0.358 175.971 175.510 0.172 0.000 0.974 46 N CA -0.737 52.415 53.050 0.169 0.000 0.933 46 N CB 0.312 38.915 38.487 0.193 0.000 1.137 46 N HN 0.562 nan 8.380 nan 0.000 0.498 47 W N 4.580 125.845 121.300 -0.057 0.000 2.341 47 W HA -0.132 4.527 4.660 -0.002 0.000 0.283 47 W C 0.522 176.917 176.519 -0.207 0.000 1.215 47 W CA 1.201 58.438 57.345 -0.179 0.000 1.211 47 W CB -0.273 28.992 29.460 -0.325 0.000 1.131 47 W HN 0.597 nan 8.180 nan 0.000 0.552 48 F N 0.276 120.339 119.950 0.187 0.000 2.802 48 F HA -0.086 4.440 4.527 -0.001 0.000 0.300 48 F C 1.736 177.487 175.800 -0.083 0.000 1.168 48 F CA 0.982 59.002 58.000 0.033 0.000 1.433 48 F CB -0.244 38.838 39.000 0.138 0.000 1.115 48 F HN -0.177 nan 8.300 nan 0.000 0.582 49 D N -0.274 120.155 120.400 0.048 0.000 2.366 49 D HA 0.071 4.710 4.640 -0.002 0.000 0.205 49 D C 2.346 178.607 176.300 -0.064 0.000 1.022 49 D CA 0.442 54.449 54.000 0.011 0.000 0.868 49 D CB 0.048 40.871 40.800 0.039 0.000 0.953 49 D HN 0.255 nan 8.370 nan 0.000 0.514 50 I N 1.558 122.024 120.570 -0.173 0.000 2.208 50 I HA -0.289 3.880 4.170 -0.002 0.000 0.245 50 I C 2.470 178.503 176.117 -0.141 0.000 1.097 50 I CA 1.633 62.818 61.300 -0.191 0.000 1.363 50 I CB -0.344 37.452 38.000 -0.339 0.000 1.051 50 I HN 0.084 nan 8.210 nan 0.000 0.413 51 T N -0.970 113.479 114.554 -0.175 0.000 2.867 51 T HA -0.073 4.276 4.350 -0.002 0.000 0.268 51 T C 2.002 176.722 174.700 0.032 0.000 1.057 51 T CA 0.836 62.890 62.100 -0.077 0.000 1.136 51 T CB -0.556 68.252 68.868 -0.100 0.000 0.874 51 T HN 0.356 nan 8.240 nan 0.000 0.466 52 A N 2.190 125.020 122.820 0.017 0.000 1.917 52 A HA -0.238 4.081 4.320 -0.002 0.000 0.219 52 A C 2.487 180.169 177.584 0.164 0.000 1.182 52 A CA 1.971 54.054 52.037 0.077 0.000 0.633 52 A CB -0.878 18.143 19.000 0.036 0.000 0.819 52 A HN 0.696 nan 8.150 nan 0.000 0.448 53 Q N -0.553 119.306 119.800 0.098 0.000 2.046 53 Q HA -0.052 4.287 4.340 -0.002 0.000 0.200 53 Q C 2.134 178.222 176.000 0.148 0.000 0.975 53 Q CA 1.302 57.167 55.803 0.102 0.000 0.836 53 Q CB -0.367 28.391 28.738 0.033 0.000 0.896 53 Q HN 0.666 nan 8.270 nan 0.000 0.428 54 L N -0.595 120.703 121.223 0.124 0.000 2.129 54 L HA -0.224 4.114 4.340 -0.002 0.000 0.212 54 L C 2.204 179.223 176.870 0.248 0.000 1.087 54 L CA 1.337 56.282 54.840 0.176 0.000 0.757 54 L CB -0.406 41.720 42.059 0.111 0.000 0.896 54 L HN 0.399 nan 8.230 nan 0.000 0.434 55 W N 0.975 122.308 121.300 0.055 0.000 2.413 55 W HA -0.144 4.516 4.660 -0.000 0.000 0.315 55 W C 2.567 179.111 176.519 0.042 0.000 1.186 55 W CA 1.066 58.431 57.345 0.034 0.000 1.326 55 W CB 0.015 29.482 29.460 0.010 0.000 1.153 55 W HN -0.034 nan 8.180 nan 0.000 0.489 56 E N -0.027 120.325 120.200 0.254 0.000 2.187 56 E HA -0.268 4.081 4.350 -0.002 0.000 0.199 56 E C 1.905 178.495 176.600 -0.016 0.000 1.004 56 E CA 1.533 57.974 56.400 0.070 0.000 0.813 56 E CB -1.092 28.712 29.700 0.175 0.000 0.736 56 E HN 0.394 nan 8.360 nan 0.000 0.468 57 F N 1.786 121.682 119.950 -0.091 0.000 2.084 57 F HA -0.155 4.371 4.527 -0.002 0.000 0.296 57 F C 2.330 178.036 175.800 -0.156 0.000 1.111 57 F CA 1.593 59.536 58.000 -0.096 0.000 1.224 57 F CB -0.677 38.290 39.000 -0.055 0.000 0.991 57 F HN -0.119 nan 8.300 nan 0.000 0.471 58 S N 0.679 116.088 115.700 -0.485 0.000 2.365 58 S HA -0.269 4.199 4.470 -0.002 0.000 0.225 58 S C 1.752 176.019 174.600 -0.554 0.000 1.039 58 S CA 1.463 59.296 58.200 -0.612 0.000 1.033 58 S CB -0.647 62.298 63.200 -0.425 0.000 0.887 58 S HN 0.493 nan 8.310 nan 0.000 0.447 59 Q N 0.736 120.181 119.800 -0.592 0.000 2.443 59 Q HA -0.095 4.244 4.340 -0.002 0.000 0.213 59 Q C 2.293 178.096 176.000 -0.329 0.000 0.982 59 Q CA 1.598 57.094 55.803 -0.511 0.000 0.894 59 Q CB -0.671 27.691 28.738 -0.628 0.000 0.947 59 Q HN 0.903 nan 8.270 nan 0.000 0.480 60 E N 0.690 120.695 120.200 -0.324 0.000 2.045 60 E HA 0.256 4.605 4.350 -0.002 0.000 0.190 60 E C 1.426 177.853 176.600 -0.288 0.000 0.968 60 E CA 1.029 57.286 56.400 -0.237 0.000 0.813 60 E CB -0.758 28.858 29.700 -0.141 0.000 0.780 60 E HN 0.320 nan 8.360 nan 0.000 0.455 61 L N 0.000 120.933 121.223 -0.484 0.000 0.000 61 L HA 0.000 4.339 4.340 -0.002 0.000 0.000 61 L CA 0.000 54.583 54.840 -0.428 0.000 0.000 61 L CB 0.000 41.661 42.059 -0.663 0.000 0.000 61 L HN 0.000 nan 8.230 nan 0.000 0.000