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_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 0.000 177.642 177.584 0.097 0.000 1.274 1 A CA 0.000 52.078 52.037 0.068 0.000 0.836 1 A CB 0.000 19.036 19.000 0.061 0.000 0.831 2 L N 1.811 123.108 121.223 0.123 0.000 2.483 2 L HA 0.167 4.508 4.340 0.001 0.000 0.275 2 L C 0.710 177.736 176.870 0.260 0.000 1.220 2 L CA -0.183 54.767 54.840 0.183 0.000 0.833 2 L CB 0.395 42.567 42.059 0.189 0.000 1.102 2 L HN 0.807 nan 8.230 nan 0.000 0.490 3 W N 1.761 123.102 121.300 0.069 0.000 2.181 3 W HA 0.203 4.864 4.660 0.001 0.000 0.335 3 W C 1.062 177.587 176.519 0.009 0.000 1.310 3 W CA -0.731 56.634 57.345 0.033 0.000 1.226 3 W CB 0.758 30.239 29.460 0.035 0.000 1.155 3 W HN 0.527 nan 8.180 nan 0.000 0.565 4 G N 4.622 113.395 108.800 -0.045 0.000 3.141 4 G HA2 0.012 3.973 3.960 0.001 0.000 0.218 4 G HA3 0.012 3.973 3.960 0.001 0.000 0.218 4 G C -0.771 173.368 174.900 -1.268 0.000 1.170 4 G CA -0.273 44.575 45.100 -0.420 0.000 0.769 4 G HN 0.280 nan 8.290 nan 0.000 0.546 5 F N 1.026 119.894 119.950 -1.804 0.000 2.469 5 F HA 0.678 5.205 4.527 0.001 0.000 0.332 5 F C -1.314 173.445 175.800 -1.736 0.000 1.103 5 F CA -2.252 54.685 58.000 -1.772 0.000 0.979 5 F CB 1.450 39.579 39.000 -1.453 0.000 1.137 5 F HN -0.066 nan 8.300 nan 0.000 0.463 6 F N 5.862 125.191 119.950 -1.036 0.000 2.453 6 F HA 0.398 4.926 4.527 0.001 0.000 0.358 6 F C -2.187 173.251 175.800 -0.603 0.000 1.129 6 F CA -2.205 55.409 58.000 -0.642 0.000 1.200 6 F CB -0.472 38.289 39.000 -0.398 0.000 1.431 6 F HN 0.238 nan 8.300 nan 0.000 0.503 7 P HA 0.417 nan 4.420 nan 0.000 0.277 7 P C -0.240 177.032 177.300 -0.047 0.000 1.240 7 P CA -0.308 62.692 63.100 -0.166 0.000 0.798 7 P CB 2.073 33.797 31.700 0.040 0.000 0.979 8 V N 0.154 120.050 119.914 -0.031 0.000 3.345 8 V HA 0.610 4.731 4.120 0.001 0.000 0.308 8 V C 0.030 176.134 176.094 0.017 0.000 1.168 8 V CA -0.866 61.429 62.300 -0.009 0.000 1.024 8 V CB 0.591 32.400 31.823 -0.023 0.000 1.211 8 V HN 0.366 nan 8.190 nan 0.000 0.461 9 L N 0.000 121.232 121.223 0.016 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 0.022 0.000 0.813 9 L CB 0.000 42.073 42.059 0.023 0.000 0.961 9 L HN 0.000 nan 8.230 nan 0.000 0.502