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 2uwe_1_J 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 0.000 177.641 177.584 0.095 0.000 1.274 1 A CA 0.000 52.078 52.037 0.068 0.000 0.836 1 A CB 0.000 19.040 19.000 0.066 0.000 0.831 2 L N 1.368 122.665 121.223 0.122 0.000 2.464 2 L HA 0.253 4.593 4.340 0.001 0.000 0.264 2 L C 0.389 177.410 176.870 0.252 0.000 1.199 2 L CA -0.360 54.587 54.840 0.178 0.000 0.818 2 L CB 0.477 42.647 42.059 0.184 0.000 1.102 2 L HN 0.840 nan 8.230 nan 0.000 0.473 3 W N 1.344 122.678 121.300 0.057 0.000 2.181 3 W HA 0.219 4.880 4.660 0.001 0.000 0.335 3 W C 0.991 177.491 176.519 -0.031 0.000 1.310 3 W CA -0.744 56.611 57.345 0.016 0.000 1.226 3 W CB 0.806 30.278 29.460 0.019 0.000 1.155 3 W HN 0.500 nan 8.180 nan 0.000 0.565 4 G N 4.399 113.088 108.800 -0.184 0.000 3.126 4 G HA2 0.024 3.984 3.960 0.001 0.000 0.224 4 G HA3 0.024 3.984 3.960 0.001 0.000 0.224 4 G C -0.846 173.276 174.900 -1.296 0.000 1.142 4 G CA -0.263 44.527 45.100 -0.517 0.000 0.759 4 G HN 0.261 nan 8.290 nan 0.000 0.550 5 F N 1.290 120.128 119.950 -1.853 0.000 2.436 5 F HA 0.676 5.203 4.527 0.001 0.000 0.340 5 F C -1.271 173.489 175.800 -1.734 0.000 1.113 5 F CA -2.454 54.456 58.000 -1.818 0.000 1.022 5 F CB 1.317 39.349 39.000 -1.614 0.000 1.128 5 F HN -0.065 nan 8.300 nan 0.000 0.466 6 F N 6.213 125.502 119.950 -1.103 0.000 2.453 6 F HA 0.391 4.919 4.527 0.001 0.000 0.358 6 F C -2.123 173.271 175.800 -0.677 0.000 1.129 6 F CA -2.290 55.304 58.000 -0.677 0.000 1.200 6 F CB -0.459 38.300 39.000 -0.400 0.000 1.431 6 F HN 0.251 nan 8.300 nan 0.000 0.503 7 P HA 0.366 nan 4.420 nan 0.000 0.278 7 P C -0.485 176.774 177.300 -0.069 0.000 1.238 7 P CA -0.287 62.674 63.100 -0.230 0.000 0.794 7 P CB 2.106 33.811 31.700 0.009 0.000 0.955 8 V N 0.729 120.613 119.914 -0.050 0.000 2.850 8 V HA 0.518 4.638 4.120 0.001 0.000 0.315 8 V C 0.158 176.258 176.094 0.010 0.000 1.064 8 V CA -0.986 61.303 62.300 -0.018 0.000 0.979 8 V CB 1.049 32.854 31.823 -0.031 0.000 1.039 8 V HN 0.368 nan 8.190 nan 0.000 0.452 9 L N 0.000 121.231 121.223 0.014 0.000 2.949 9 L HA 0.000 4.341 4.340 0.001 0.000 0.249 9 L CA 0.000 54.853 54.840 0.021 0.000 0.813 9 L CB 0.000 42.072 42.059 0.021 0.000 0.961 9 L HN 0.000 nan 8.230 nan 0.000 0.502