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 1hdt_1_P DATA FIRST_RESID 55 DATA SEQUENCE DFEEIPEEYL Q 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 55 D HA 0.000 nan 4.640 nan 0.000 0.175 55 D C 0.000 176.216 176.300 -0.140 0.000 2.045 55 D CA 0.000 54.005 54.000 0.008 0.000 0.868 55 D CB 0.000 40.885 40.800 0.142 0.000 0.688 56 F N 1.271 121.223 119.950 0.003 0.000 2.492 56 F HA 0.378 4.905 4.527 -0.000 0.000 0.327 56 F C 0.553 176.357 175.800 0.007 0.000 1.079 56 F CA -0.716 57.286 58.000 0.003 0.000 0.967 56 F CB 1.464 40.465 39.000 0.002 0.000 1.169 56 F HN 0.089 nan 8.300 nan 0.000 0.472 57 E N 1.919 122.217 120.200 0.163 0.000 2.417 57 E HA 0.046 4.396 4.350 0.000 0.000 0.261 57 E C -0.524 176.147 176.600 0.118 0.000 1.000 57 E CA -0.494 55.968 56.400 0.104 0.000 0.919 57 E CB 0.489 30.231 29.700 0.071 0.000 0.955 57 E HN 0.496 nan 8.360 nan 0.000 0.455 58 E N 3.070 123.324 120.200 0.090 0.000 2.485 58 E HA 0.045 4.395 4.350 0.000 0.000 0.266 58 E C 0.077 176.727 176.600 0.084 0.000 1.090 58 E CA 0.690 57.137 56.400 0.078 0.000 0.987 58 E CB 0.148 29.883 29.700 0.058 0.000 0.974 58 E HN 0.446 nan 8.360 nan 0.000 0.455 59 I N -2.922 117.702 120.570 0.090 0.000 2.892 59 I HA 0.523 4.693 4.170 0.000 0.000 0.306 59 I C -2.381 173.824 176.117 0.146 0.000 1.078 59 I CA -3.269 58.107 61.300 0.127 0.000 1.032 59 I CB 1.728 39.808 38.000 0.134 0.000 1.229 59 I HN 0.147 nan 8.210 nan 0.000 0.435 60 P HA -0.016 nan 4.420 nan 0.000 0.253 60 P C 0.463 177.766 177.300 0.004 0.000 1.159 60 P CA 0.374 63.514 63.100 0.067 0.000 0.779 60 P CB 0.351 32.065 31.700 0.023 0.000 0.745 61 E N 3.239 123.426 120.200 -0.021 0.000 2.169 61 E HA -0.297 4.053 4.350 0.000 0.000 0.202 61 E C 1.600 178.154 176.600 -0.075 0.000 1.016 61 E CA 1.452 57.836 56.400 -0.026 0.000 0.817 61 E CB 0.004 29.687 29.700 -0.029 0.000 0.736 61 E HN 0.648 nan 8.360 nan 0.000 0.462 62 E N 0.522 120.605 120.200 -0.194 0.000 2.187 62 E HA -0.222 4.128 4.350 0.000 0.000 0.199 62 E C 0.910 177.373 176.600 -0.230 0.000 1.004 62 E CA 1.112 57.354 56.400 -0.264 0.000 0.813 62 E CB -0.770 28.682 29.700 -0.413 0.000 0.736 62 E HN 0.472 nan 8.360 nan 0.000 0.468 63 Y N 0.387 120.684 120.300 -0.005 0.000 2.885 63 Y HA 0.299 4.849 4.550 0.000 0.000 0.380 63 Y C 0.389 176.282 175.900 -0.012 0.000 1.064 63 Y CA 0.089 58.184 58.100 -0.008 0.000 1.676 63 Y CB -0.445 38.010 38.460 -0.008 0.000 1.633 63 Y HN -0.069 nan 8.280 nan 0.000 0.473 64 L N 0.503 121.774 121.223 0.079 0.000 2.508 64 L HA 0.237 4.577 4.340 0.000 0.000 0.276 64 L C -0.693 176.187 176.870 0.018 0.000 1.456 64 L CA -0.082 54.785 54.840 0.044 0.000 0.693 64 L CB 0.196 42.274 42.059 0.031 0.000 0.965 64 L HN 0.054 nan 8.230 nan 0.000 0.517 65 Q N 0.000 119.812 119.800 0.021 0.000 0.000 65 Q HA 0.000 4.340 4.340 0.000 0.000 0.000 65 Q CA 0.000 55.807 55.803 0.007 0.000 0.000 65 Q CB 0.000 28.734 28.738 -0.006 0.000 0.000 65 Q HN 0.000 nan 8.270 nan 0.000 0.000