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 2frb_1_A DATA FIRST_RESID 1 DATA SEQUENCE EccXPAcGRH YSc 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 E HA 0.000 4.361 4.350 0.018 0.000 0.291 1 E C 0.000 176.617 176.600 0.029 0.000 1.382 1 E CA 0.000 56.406 56.400 0.009 0.000 0.976 1 E CB 0.000 29.696 29.700 -0.007 0.000 0.812 2 c N -0.159 118.481 118.600 0.068 0.000 3.093 2 c HA 0.068 4.681 4.570 0.071 0.000 0.363 2 c C -1.843 172.378 174.090 0.219 0.000 1.069 2 c CA 0.068 56.464 56.329 0.110 0.000 1.374 2 c CB -0.905 41.677 42.510 0.120 0.000 1.719 2 c HN 0.143 8.417 8.230 0.073 0.000 0.447 6 A N -0.360 122.390 122.820 -0.117 0.000 2.345 6 A HA 0.101 4.397 4.320 -0.041 0.000 0.225 6 A C 1.052 178.618 177.584 -0.029 0.000 1.243 6 A CA 0.225 52.228 52.037 -0.058 0.000 0.875 6 A CB 0.088 19.055 19.000 -0.056 0.000 0.929 6 A HN -0.145 7.905 8.150 -0.167 0.000 0.502 7 c N -1.188 117.398 118.600 -0.023 0.000 2.533 7 c HA -0.023 4.562 4.570 0.025 0.000 0.272 7 c C 1.235 175.363 174.090 0.063 0.000 1.371 7 c CA -0.332 56.017 56.329 0.033 0.000 1.758 7 c CB -1.052 41.500 42.510 0.069 0.000 1.972 7 c HN -0.013 8.113 8.230 -0.061 0.068 0.522 8 G N 1.396 110.226 108.800 0.051 0.000 2.893 8 G HA2 -0.154 3.822 3.960 0.026 0.000 0.222 8 G HA3 -0.154 3.832 3.960 0.043 0.000 0.222 8 G C -0.397 174.542 174.900 0.067 0.000 1.345 8 G CA 0.423 45.551 45.100 0.047 0.000 1.129 8 G HN -0.405 7.876 8.290 0.030 0.027 0.560 9 R N 1.729 122.253 120.500 0.039 0.000 2.508 9 R HA 0.225 4.604 4.340 0.064 0.000 0.300 9 R C 0.091 176.410 176.300 0.031 0.000 0.970 9 R CA 0.363 56.471 56.100 0.014 0.000 1.102 9 R CB 0.280 30.539 30.300 -0.069 0.000 1.246 9 R HN 0.511 8.786 8.270 0.010 0.000 0.539 10 H N 0.846 119.965 119.070 0.080 0.000 2.487 10 H HA 0.075 4.657 4.556 0.044 0.000 0.290 10 H C -1.521 173.882 175.328 0.124 0.000 1.081 10 H CA -1.719 54.370 56.048 0.070 0.000 1.116 10 H CB 0.012 29.803 29.762 0.048 0.000 1.560 10 H HN -0.408 7.934 8.280 0.192 0.053 0.548 11 Y N 2.033 122.401 120.300 0.113 0.000 2.529 11 Y HA -0.096 4.488 4.550 0.057 0.000 0.342 11 Y C -1.457 174.474 175.900 0.052 0.000 1.249 11 Y CA -1.285 56.853 58.100 0.063 0.000 1.810 11 Y CB -2.275 36.209 38.460 0.040 0.000 1.653 11 Y HN -0.325 8.074 8.280 0.327 0.077 0.451 12 S N 5.405 121.177 115.700 0.120 0.000 2.473 12 S HA 0.224 4.556 4.470 -0.230 0.000 0.307 12 S C -2.134 172.481 174.600 0.024 0.000 1.094 12 S CA -1.079 57.093 58.200 -0.046 0.000 1.070 12 S CB 1.899 65.088 63.200 -0.019 0.000 1.019 12 S HN -0.173 8.231 8.310 0.187 0.017 0.480 13 c N 0.000 118.584 118.600 -0.027 0.000 0.000 13 c HA 0.000 4.603 4.570 0.054 0.000 0.000 13 c CA 0.000 56.347 56.329 0.030 0.000 0.000 13 c CB 0.000 42.564 42.510 0.090 0.000 0.000 13 c HN 0.000 8.161 8.230 -0.116 0.000 0.000