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 1tmt_1_J 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 0.000 176.160 176.300 -0.233 0.000 2.045 55 D CA 0.000 53.901 54.000 -0.165 0.000 0.868 55 D CB 0.000 40.655 40.800 -0.242 0.000 0.688 56 F N 1.650 121.602 119.950 0.002 0.000 2.438 56 F HA 0.472 4.999 4.527 0.000 0.000 0.356 56 F C 0.932 176.735 175.800 0.005 0.000 1.099 56 F CA -0.724 57.277 58.000 0.002 0.000 1.185 56 F CB 1.377 40.378 39.000 0.001 0.000 1.115 56 F HN 0.195 nan 8.300 nan 0.000 0.526 57 E N 1.918 122.210 120.200 0.152 0.000 2.415 57 E HA -0.038 4.312 4.350 0.000 0.000 0.262 57 E C -0.425 176.245 176.600 0.116 0.000 1.038 57 E CA -0.514 55.946 56.400 0.100 0.000 0.921 57 E CB 0.585 30.327 29.700 0.070 0.000 0.950 57 E HN 0.514 nan 8.360 nan 0.000 0.438 58 E N 3.051 123.302 120.200 0.084 0.000 2.384 58 E HA 0.156 4.506 4.350 0.000 0.000 0.266 58 E C -0.431 176.214 176.600 0.075 0.000 1.012 58 E CA 0.011 56.457 56.400 0.076 0.000 0.901 58 E CB 0.395 30.130 29.700 0.058 0.000 0.967 58 E HN 0.433 nan 8.360 nan 0.000 0.435 59 I N 0.791 121.409 120.570 0.080 0.000 2.793 59 I HA 0.625 4.795 4.170 0.000 0.000 0.313 59 I C -2.000 174.191 176.117 0.123 0.000 0.998 59 I CA -2.800 58.563 61.300 0.104 0.000 1.140 59 I CB 1.290 39.351 38.000 0.101 0.000 1.327 59 I HN 0.298 nan 8.210 nan 0.000 0.491 60 P HA 0.080 nan 4.420 nan 0.000 0.263 60 P C 0.169 177.514 177.300 0.076 0.000 1.195 60 P CA 0.120 63.283 63.100 0.106 0.000 0.762 60 P CB 0.504 32.256 31.700 0.086 0.000 0.799 61 E N 2.017 122.226 120.200 0.014 0.000 2.187 61 E HA -0.281 4.069 4.350 0.000 0.000 0.199 61 E C 1.521 178.097 176.600 -0.039 0.000 1.004 61 E CA 1.237 57.636 56.400 -0.001 0.000 0.813 61 E CB 0.082 29.775 29.700 -0.011 0.000 0.736 61 E HN 0.643 nan 8.360 nan 0.000 0.468 62 E N 0.105 120.222 120.200 -0.137 0.000 2.035 62 E HA -0.242 4.108 4.350 0.000 0.000 0.204 62 E C 1.883 178.375 176.600 -0.179 0.000 1.025 62 E CA 1.621 57.879 56.400 -0.238 0.000 0.835 62 E CB -0.143 29.252 29.700 -0.508 0.000 0.764 62 E HN 0.305 nan 8.360 nan 0.000 0.457 63 Y N 0.305 120.601 120.300 -0.007 0.000 2.224 63 Y HA -0.072 4.478 4.550 0.000 0.000 0.289 63 Y C 1.175 177.067 175.900 -0.014 0.000 1.146 63 Y CA 0.518 58.612 58.100 -0.011 0.000 1.182 63 Y CB -0.238 38.215 38.460 -0.011 0.000 0.983 63 Y HN 0.058 nan 8.280 nan 0.000 0.524 64 L N 1.998 123.303 121.223 0.137 0.000 2.536 64 L HA 0.308 4.648 4.340 0.000 0.000 0.282 64 L C 0.348 177.238 176.870 0.034 0.000 1.174 64 L CA 0.517 55.399 54.840 0.069 0.000 0.989 64 L CB -1.114 40.977 42.059 0.054 0.000 1.311 64 L HN 0.434 nan 8.230 nan 0.000 0.455 65 Q N 0.000 119.818 119.800 0.030 0.000 0.000 65 Q HA 0.000 4.340 4.340 0.000 0.000 0.000 65 Q CA 0.000 nan 55.803 nan 0.000 0.000 65 Q CB 0.000 nan 28.738 nan 0.000 0.000 65 Q HN 0.000 nan 8.270 nan 0.000 0.000