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 1hxe_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 2.002 110.810 108.800 0.014 0.000 2.168 2 G HA2 -0.195 3.767 3.960 0.003 0.000 0.263 2 G HA3 -0.195 3.767 3.960 0.003 0.000 0.263 2 G C -0.346 174.567 174.900 0.021 0.000 0.977 2 G CA 0.789 45.897 45.100 0.014 0.000 0.659 2 G HN 1.448 nan 8.290 nan 0.000 0.533 3 L N 0.669 121.909 121.223 0.029 0.000 2.298 3 L HA 0.521 4.863 4.340 0.003 0.000 0.284 3 L C 0.836 177.741 176.870 0.058 0.000 1.013 3 L CA -0.968 53.897 54.840 0.041 0.000 0.824 3 L CB 1.377 43.456 42.059 0.033 0.000 1.221 3 L HN 0.056 nan 8.230 nan 0.000 0.418 4 R N 3.729 124.285 120.500 0.093 0.000 2.389 4 R HA 0.154 4.496 4.340 0.003 0.000 0.295 4 R C -1.541 174.824 176.300 0.108 0.000 1.075 4 R CA -1.598 54.583 56.100 0.135 0.000 1.005 4 R CB 0.634 31.090 30.300 0.260 0.000 0.987 4 R HN 0.325 nan 8.270 nan 0.000 0.452 5 P HA -0.173 nan 4.420 nan 0.000 0.216 5 P C 0.667 177.949 177.300 -0.030 0.000 1.150 5 P CA 1.120 64.231 63.100 0.017 0.000 0.843 5 P CB 0.253 31.959 31.700 0.010 0.000 0.787 6 L N -4.063 117.118 121.223 -0.070 0.000 2.585 6 L HA 0.226 4.568 4.340 0.003 0.000 0.226 6 L C 1.374 177.904 176.870 -0.566 0.000 1.113 6 L CA 0.954 55.599 54.840 -0.324 0.000 0.876 6 L CB -0.611 41.202 42.059 -0.411 0.000 1.072 6 L HN -0.131 nan 8.230 nan 0.000 0.468 7 F N -1.289 118.661 119.950 -0.000 0.000 1.996 7 F HA 0.155 4.682 4.527 -0.000 0.000 0.222 7 F C 2.143 177.943 175.800 -0.000 0.000 1.203 7 F CA -0.177 57.823 58.000 -0.000 0.000 1.296 7 F CB -0.384 38.616 39.000 -0.000 0.000 1.782 7 F HN -0.255 nan 8.300 nan 0.000 0.334 8 E N 1.050 121.389 120.200 0.232 0.000 2.086 8 E HA -0.189 4.163 4.350 0.003 0.000 0.200 8 E C 1.713 178.356 176.600 0.072 0.000 1.012 8 E CA 1.567 58.038 56.400 0.118 0.000 0.812 8 E CB -0.221 29.532 29.700 0.087 0.000 0.743 8 E HN 0.113 nan 8.360 nan 0.000 0.453 9 K N 0.178 120.613 120.400 0.058 0.000 2.515 9 K HA -0.039 4.283 4.320 0.003 0.000 0.196 9 K C 0.813 177.417 176.600 0.007 0.000 1.038 9 K CA 0.711 57.014 56.287 0.025 0.000 0.967 9 K CB 0.172 32.682 32.500 0.017 0.000 0.780 9 K HN 0.090 nan 8.250 nan 0.000 0.483 10 K N -0.270 120.131 120.400 0.003 0.000 2.469 10 K HA 0.085 4.407 4.320 0.003 0.000 0.204 10 K C 0.007 176.609 176.600 0.004 0.000 1.047 10 K CA -0.052 56.225 56.287 -0.016 0.000 1.072 10 K CB 0.892 33.356 32.500 -0.060 0.000 0.863 10 K HN -0.135 nan 8.250 nan 0.000 0.530 11 S N 1.165 116.882 115.700 0.029 0.000 3.641 11 S HA -0.154 4.318 4.470 0.003 0.000 0.346 11 S C -0.251 174.383 174.600 0.057 0.000 1.074 11 S CA 0.358 58.583 58.200 0.041 0.000 1.026 11 S CB -1.179 62.036 63.200 0.024 0.000 0.908 11 S HN 0.279 nan 8.310 nan 0.000 0.479 12 L N 1.201 122.478 121.223 0.090 0.000 2.329 12 L HA 0.598 4.940 4.340 0.003 0.000 0.279 12 L C 0.804 177.844 176.870 0.284 0.000 1.014 12 L CA -0.814 54.107 54.840 0.135 0.000 0.814 12 L CB 1.441 43.530 42.059 0.050 0.000 1.257 12 L HN 0.286 nan 8.230 nan 0.000 0.424 13 E N 2.123 122.455 120.200 0.221 0.000 2.790 13 E HA 0.411 4.763 4.350 0.003 0.000 0.256 13 E C 0.169 176.872 176.600 0.172 0.000 1.246 13 E CA -0.910 55.582 56.400 0.153 0.000 1.041 13 E CB 1.201 30.942 29.700 0.067 0.000 1.272 13 E HN 0.432 nan 8.360 nan 0.000 0.603 14 I N 0.000 120.567 120.570 -0.005 0.000 2.984 14 I HA 0.000 4.172 4.170 0.003 0.000 0.288 14 I CA 0.000 61.298 61.300 -0.004 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