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 3eq0_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 0.000 174.997 174.990 0.012 0.000 1.270 1 C CA 0.000 59.024 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 1.293 110.101 108.800 0.014 0.000 2.162 2 G HA2 -0.185 3.777 3.960 0.004 0.000 0.260 2 G HA3 -0.185 3.777 3.960 0.004 0.000 0.260 2 G C -0.341 174.573 174.900 0.022 0.000 0.976 2 G CA 0.627 45.736 45.100 0.014 0.000 0.655 2 G HN 1.393 nan 8.290 nan 0.000 0.533 3 L N 1.038 122.278 121.223 0.029 0.000 2.295 3 L HA 0.497 4.839 4.340 0.004 0.000 0.281 3 L C 0.811 177.713 176.870 0.054 0.000 1.018 3 L CA -0.894 53.970 54.840 0.039 0.000 0.841 3 L CB 1.117 43.194 42.059 0.030 0.000 1.218 3 L HN 0.090 nan 8.230 nan 0.000 0.424 4 R N 3.585 124.136 120.500 0.086 0.000 2.340 4 R HA 0.199 4.541 4.340 0.004 0.000 0.300 4 R C -1.633 174.725 176.300 0.098 0.000 1.069 4 R CA -1.620 54.549 56.100 0.116 0.000 0.984 4 R CB 0.674 31.098 30.300 0.207 0.000 1.003 4 R HN 0.275 nan 8.270 nan 0.000 0.459 5 P HA -0.188 nan 4.420 nan 0.000 0.216 5 P C 0.634 177.915 177.300 -0.031 0.000 1.150 5 P CA 1.142 64.251 63.100 0.016 0.000 0.843 5 P CB 0.255 31.961 31.700 0.009 0.000 0.787 6 L N -3.861 117.325 121.223 -0.061 0.000 2.607 6 L HA 0.232 4.575 4.340 0.004 0.000 0.228 6 L C 1.023 177.488 176.870 -0.675 0.000 1.123 6 L CA 0.861 55.512 54.840 -0.315 0.000 0.890 6 L CB -0.784 41.068 42.059 -0.344 0.000 1.103 6 L HN -0.097 nan 8.230 nan 0.000 0.468 7 F N -1.395 118.555 119.950 -0.000 0.000 1.963 7 F HA 0.150 4.677 4.527 -0.000 0.000 0.218 7 F C 2.035 177.835 175.800 -0.000 0.000 1.249 7 F CA -0.295 57.705 58.000 -0.000 0.000 1.294 7 F CB -0.233 38.767 39.000 -0.000 0.000 1.877 7 F HN -0.264 nan 8.300 nan 0.000 0.210 8 E N 1.109 121.433 120.200 0.206 0.000 2.130 8 E HA -0.178 4.174 4.350 0.004 0.000 0.196 8 E C 1.747 178.382 176.600 0.058 0.000 0.998 8 E CA 1.474 57.936 56.400 0.104 0.000 0.806 8 E CB -0.205 29.542 29.700 0.080 0.000 0.738 8 E HN 0.179 nan 8.360 nan 0.000 0.459 9 K N 0.268 120.695 120.400 0.045 0.000 2.283 9 K HA -0.066 4.256 4.320 0.004 0.000 0.202 9 K C 1.231 177.832 176.600 0.000 0.000 1.048 9 K CA 0.881 57.178 56.287 0.017 0.000 0.948 9 K CB 0.061 32.568 32.500 0.011 0.000 0.742 9 K HN 0.094 nan 8.250 nan 0.000 0.458 10 K N 0.220 120.613 120.400 -0.012 0.000 2.373 10 K HA 0.085 4.408 4.320 0.004 0.000 0.202 10 K C 0.208 176.801 176.600 -0.012 0.000 1.025 10 K CA -0.057 56.212 56.287 -0.029 0.000 1.115 10 K CB 0.669 33.123 32.500 -0.075 0.000 0.858 10 K HN -0.132 nan 8.250 nan 0.000 0.525 11 S N 1.251 116.959 115.700 0.014 0.000 3.549 11 S HA -0.154 4.318 4.470 0.004 0.000 0.366 11 S C -0.187 174.435 174.600 0.036 0.000 1.012 11 S CA 0.313 58.530 58.200 0.028 0.000 1.141 11 S CB -1.178 62.032 63.200 0.017 0.000 0.910 11 S HN 0.266 nan 8.310 nan 0.000 0.471 12 L N 1.176 122.430 121.223 0.051 0.000 2.325 12 L HA 0.584 4.926 4.340 0.004 0.000 0.278 12 L C 0.767 177.788 176.870 0.251 0.000 1.023 12 L CA -0.803 54.089 54.840 0.086 0.000 0.811 12 L CB 1.482 43.523 42.059 -0.030 0.000 1.249 12 L HN 0.324 nan 8.230 nan 0.000 0.431 13 E N 1.457 121.792 120.200 0.225 0.000 2.601 13 E HA 0.626 4.979 4.350 0.004 0.000 0.250 13 E C -1.120 175.635 176.600 0.258 0.000 1.099 13 E CA -0.782 55.740 56.400 0.204 0.000 0.968 13 E CB 2.170 31.922 29.700 0.087 0.000 1.290 13 E HN 0.239 nan 8.360 nan 0.000 0.505 14 I N 0.000 120.568 120.570 -0.003 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