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 2gde_1_L DATA FIRST_RESID 1 DATA SEQUENCE CGLRPLFEKK SLEI 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 C HA 0.000 nan 4.460 nan 0.000 0.325 1 C C 0.000 174.998 174.990 0.013 0.000 1.270 1 C CA 0.000 59.025 59.018 0.011 0.000 1.963 1 C CB 0.000 27.745 27.740 0.008 0.000 2.134 2 G N 1.030 109.839 108.800 0.015 0.000 2.184 2 G HA2 -0.189 3.773 3.960 0.004 0.000 0.264 2 G HA3 -0.189 3.773 3.960 0.004 0.000 0.264 2 G C -0.315 174.599 174.900 0.024 0.000 0.975 2 G CA 0.626 45.735 45.100 0.015 0.000 0.642 2 G HN 1.372 nan 8.290 nan 0.000 0.536 3 L N 1.137 122.378 121.223 0.030 0.000 2.262 3 L HA 0.489 4.831 4.340 0.004 0.000 0.288 3 L C 0.855 177.760 176.870 0.058 0.000 1.035 3 L CA -0.890 53.975 54.840 0.042 0.000 0.820 3 L CB 1.090 43.169 42.059 0.032 0.000 1.204 3 L HN 0.086 nan 8.230 nan 0.000 0.424 4 R N 3.917 124.473 120.500 0.093 0.000 2.347 4 R HA 0.154 4.497 4.340 0.004 0.000 0.304 4 R C -1.594 174.768 176.300 0.104 0.000 1.072 4 R CA -1.571 54.608 56.100 0.132 0.000 0.980 4 R CB 0.548 30.996 30.300 0.248 0.000 0.986 4 R HN 0.308 nan 8.270 nan 0.000 0.448 5 P HA -0.200 nan 4.420 nan 0.000 0.217 5 P C 0.637 177.912 177.300 -0.041 0.000 1.151 5 P CA 1.415 64.522 63.100 0.012 0.000 0.849 5 P CB 0.209 31.912 31.700 0.004 0.000 0.787 6 L N -4.325 116.853 121.223 -0.076 0.000 2.592 6 L HA 0.108 4.450 4.340 0.004 0.000 0.227 6 L C 1.268 177.721 176.870 -0.696 0.000 1.127 6 L CA 0.401 55.022 54.840 -0.365 0.000 0.884 6 L CB -0.188 41.605 42.059 -0.442 0.000 1.065 6 L HN -0.027 nan 8.230 nan 0.000 0.457 7 F N -0.671 119.279 119.950 -0.000 0.000 2.060 7 F HA 0.130 4.657 4.527 -0.000 0.000 0.218 7 F C 2.128 177.928 175.800 -0.000 0.000 1.186 7 F CA -0.355 57.645 58.000 -0.000 0.000 1.281 7 F CB -0.311 38.689 39.000 -0.000 0.000 1.741 7 F HN -0.307 nan 8.300 nan 0.000 0.359 8 E N 1.078 121.402 120.200 0.207 0.000 2.097 8 E HA -0.216 4.137 4.350 0.004 0.000 0.196 8 E C 1.738 178.374 176.600 0.060 0.000 1.000 8 E CA 1.723 58.186 56.400 0.105 0.000 0.804 8 E CB -0.324 29.424 29.700 0.079 0.000 0.740 8 E HN 0.254 nan 8.360 nan 0.000 0.454 9 K N 0.161 120.589 120.400 0.048 0.000 2.209 9 K HA -0.076 4.246 4.320 0.004 0.000 0.204 9 K C 1.515 178.115 176.600 0.001 0.000 1.048 9 K CA 1.086 57.384 56.287 0.019 0.000 0.940 9 K CB 0.071 32.579 32.500 0.012 0.000 0.729 9 K HN -0.015 nan 8.250 nan 0.000 0.451 10 K N -0.353 120.040 120.400 -0.011 0.000 2.358 10 K HA 0.103 4.426 4.320 0.004 0.000 0.197 10 K C 0.239 176.832 176.600 -0.010 0.000 1.025 10 K CA 0.107 56.376 56.287 -0.030 0.000 1.104 10 K CB 0.863 33.316 32.500 -0.079 0.000 0.855 10 K HN -0.054 nan 8.250 nan 0.000 0.531 11 S N 1.028 116.738 115.700 0.017 0.000 3.682 11 S HA -0.145 4.328 4.470 0.004 0.000 0.354 11 S C -0.244 174.381 174.600 0.042 0.000 1.034 11 S CA 0.200 58.419 58.200 0.032 0.000 1.084 11 S CB -1.422 61.790 63.200 0.020 0.000 0.903 11 S HN 0.243 nan 8.310 nan 0.000 0.470 12 L N 1.113 122.372 121.223 0.061 0.000 2.325 12 L HA 0.637 4.979 4.340 0.004 0.000 0.278 12 L C 0.790 177.816 176.870 0.260 0.000 1.023 12 L CA -0.812 54.088 54.840 0.100 0.000 0.811 12 L CB 1.449 43.503 42.059 -0.007 0.000 1.249 12 L HN 0.329 nan 8.230 nan 0.000 0.431 13 E N 1.726 122.062 120.200 0.227 0.000 2.803 13 E HA 0.462 4.815 4.350 0.004 0.000 0.250 13 E C -0.258 176.478 176.600 0.226 0.000 1.102 13 E CA -0.937 55.578 56.400 0.191 0.000 1.017 13 E CB 1.546 31.297 29.700 0.084 0.000 1.346 13 E HN 0.461 nan 8.360 nan 0.000 0.532 14 I N 0.000 120.568 120.570 -0.004 0.000 2.984 14 I HA 0.000 4.172 4.170 0.004 0.000 0.288 14 I CA 0.000 61.298 61.300 -0.003 0.000 1.566 14 I CB 0.000 37.998 38.000 -0.003 0.000 1.214 14 I HN 0.000 nan 8.210 nan 0.000 0.494