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 1lp9_1_C DATA FIRST_RESID 1 DATA SEQUENCE ALWGFFPVL 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.640 177.584 0.093 0.000 1.274 1 A CA 0.000 52.076 52.037 0.066 0.000 0.836 1 A CB 0.000 19.037 19.000 0.061 0.000 0.831 2 L N 1.775 123.070 121.223 0.120 0.000 2.483 2 L HA 0.148 4.478 4.340 -0.016 0.000 0.275 2 L C 0.611 177.633 176.870 0.253 0.000 1.220 2 L CA -0.170 54.777 54.840 0.177 0.000 0.833 2 L CB 0.395 42.565 42.059 0.185 0.000 1.102 2 L HN 0.838 nan 8.230 nan 0.000 0.490 3 W N 1.519 122.852 121.300 0.055 0.000 2.158 3 W HA 0.253 4.906 4.660 -0.012 0.000 0.339 3 W C 0.952 177.460 176.519 -0.019 0.000 1.294 3 W CA -0.844 56.510 57.345 0.016 0.000 1.231 3 W CB 0.828 30.298 29.460 0.016 0.000 1.143 3 W HN 0.484 nan 8.180 nan 0.000 0.571 4 G N 4.159 112.888 108.800 -0.119 0.000 3.393 4 G HA2 0.078 4.029 3.960 -0.016 0.000 0.255 4 G HA3 0.078 4.029 3.960 -0.016 0.000 0.255 4 G C -0.992 173.170 174.900 -1.229 0.000 1.097 4 G CA -0.239 44.599 45.100 -0.437 0.000 0.780 4 G HN 0.252 nan 8.290 nan 0.000 0.540 5 F N 0.911 119.750 119.950 -1.851 0.000 2.480 5 F HA 0.717 5.238 4.527 -0.010 0.000 0.329 5 F C -1.400 173.326 175.800 -1.790 0.000 1.091 5 F CA -2.462 54.445 58.000 -1.822 0.000 0.972 5 F CB 1.580 39.657 39.000 -1.538 0.000 1.150 5 F HN -0.067 nan 8.300 nan 0.000 0.467 6 F N 5.194 124.422 119.950 -1.204 0.000 2.660 6 F HA 0.392 4.914 4.527 -0.009 0.000 0.352 6 F C -2.235 173.155 175.800 -0.684 0.000 1.257 6 F CA -2.242 55.326 58.000 -0.720 0.000 1.200 6 F CB -0.512 38.225 39.000 -0.439 0.000 1.473 6 F HN 0.219 nan 8.300 nan 0.000 0.561 7 P HA 0.296 nan 4.420 nan 0.000 0.271 7 P C -0.270 176.984 177.300 -0.077 0.000 1.218 7 P CA -0.260 62.709 63.100 -0.219 0.000 0.780 7 P CB 1.415 33.131 31.700 0.027 0.000 0.901 8 V N 0.162 120.047 119.914 -0.048 0.000 2.975 8 V HA 0.508 4.618 4.120 -0.016 0.000 0.318 8 V C 0.220 176.321 176.094 0.011 0.000 1.077 8 V CA -1.042 61.247 62.300 -0.018 0.000 1.000 8 V CB 0.963 32.769 31.823 -0.028 0.000 1.066 8 V HN 0.332 nan 8.190 nan 0.000 0.452 9 L N 0.000 121.231 121.223 0.013 0.000 2.949 9 L HA 0.000 4.331 4.340 -0.016 0.000 0.249 9 L CA 0.000 54.852 54.840 0.021 0.000 0.813 9 L CB 0.000 42.071 42.059 0.020 0.000 0.961 9 L HN 0.000 nan 8.230 nan 0.000 0.502