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 2jcc_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 0.000 177.641 177.584 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 19.035 19.000 0.058 0.000 0.831 2 L N 1.370 122.666 121.223 0.123 0.000 2.479 2 L HA 0.151 4.482 4.340 -0.016 0.000 0.270 2 L C 0.816 177.840 176.870 0.257 0.000 1.236 2 L CA -0.101 54.848 54.840 0.182 0.000 0.823 2 L CB 0.342 42.517 42.059 0.195 0.000 1.098 2 L HN 0.803 nan 8.230 nan 0.000 0.500 3 W N 0.653 121.991 121.300 0.064 0.000 2.184 3 W HA 0.333 4.986 4.660 -0.012 0.000 0.338 3 W C 0.888 177.394 176.519 -0.022 0.000 1.257 3 W CA -0.994 56.362 57.345 0.018 0.000 1.243 3 W CB 0.942 30.412 29.460 0.016 0.000 1.122 3 W HN 0.448 nan 8.180 nan 0.000 0.585 4 G N 3.604 112.317 108.800 -0.144 0.000 3.277 4 G HA2 0.074 4.024 3.960 -0.016 0.000 0.243 4 G HA3 0.074 4.024 3.960 -0.016 0.000 0.243 4 G C -1.016 173.102 174.900 -1.304 0.000 1.107 4 G CA -0.243 44.553 45.100 -0.506 0.000 0.771 4 G HN 0.242 nan 8.290 nan 0.000 0.544 5 F N 1.194 120.029 119.950 -1.858 0.000 2.469 5 F HA 0.685 5.205 4.527 -0.011 0.000 0.332 5 F C -1.271 173.450 175.800 -1.798 0.000 1.103 5 F CA -2.144 54.778 58.000 -1.796 0.000 0.979 5 F CB 1.416 39.514 39.000 -1.504 0.000 1.137 5 F HN -0.063 nan 8.300 nan 0.000 0.463 6 F N 6.096 125.429 119.950 -1.029 0.000 2.453 6 F HA 0.389 4.910 4.527 -0.010 0.000 0.358 6 F C -2.109 173.338 175.800 -0.588 0.000 1.129 6 F CA -2.248 55.379 58.000 -0.621 0.000 1.200 6 F CB -0.535 38.225 39.000 -0.399 0.000 1.431 6 F HN 0.249 nan 8.300 nan 0.000 0.503 7 P HA 0.357 nan 4.420 nan 0.000 0.274 7 P C -0.267 177.010 177.300 -0.037 0.000 1.237 7 P CA -0.260 62.756 63.100 -0.140 0.000 0.793 7 P CB 1.975 33.729 31.700 0.090 0.000 0.977 8 V N -0.301 119.601 119.914 -0.021 0.000 3.193 8 V HA 0.513 4.623 4.120 -0.016 0.000 0.320 8 V C 0.268 176.377 176.094 0.025 0.000 1.112 8 V CA -1.004 61.294 62.300 -0.002 0.000 1.026 8 V CB 0.781 32.594 31.823 -0.017 0.000 1.128 8 V HN 0.353 nan 8.190 nan 0.000 0.452 9 L N 0.000 121.236 121.223 0.021 0.000 2.949 9 L HA 0.000 4.330 4.340 -0.016 0.000 0.249 9 L CA 0.000 54.856 54.840 0.027 0.000 0.813 9 L CB 0.000 42.074 42.059 0.025 0.000 0.961 9 L HN 0.000 nan 8.230 nan 0.000 0.502