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 2fes_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 0.011 0.000 1.270 1 C CA 0.000 59.024 59.018 0.010 0.000 1.963 1 C CB 0.000 27.744 27.740 0.007 0.000 2.134 2 G N 0.641 109.448 108.800 0.012 0.000 2.212 2 G HA2 -0.143 3.818 3.960 0.000 0.000 0.266 2 G HA3 -0.143 3.818 3.960 0.000 0.000 0.266 2 G C -0.501 174.410 174.900 0.019 0.000 0.978 2 G CA 0.640 45.747 45.100 0.011 0.000 0.632 2 G HN 1.346 nan 8.290 nan 0.000 0.537 3 L N 1.678 122.917 121.223 0.026 0.000 2.264 3 L HA 0.508 4.848 4.340 0.000 0.000 0.287 3 L C 0.978 177.880 176.870 0.054 0.000 1.039 3 L CA -0.814 54.049 54.840 0.038 0.000 0.829 3 L CB 0.997 43.074 42.059 0.031 0.000 1.211 3 L HN 0.206 nan 8.230 nan 0.000 0.427 4 R N 4.937 125.488 120.500 0.085 0.000 2.442 4 R HA 0.141 4.481 4.340 0.000 0.000 0.291 4 R C -1.382 174.990 176.300 0.120 0.000 1.069 4 R CA -1.337 54.839 56.100 0.126 0.000 1.022 4 R CB 0.361 30.788 30.300 0.211 0.000 0.976 4 R HN 0.361 nan 8.270 nan 0.000 0.443 5 P HA -0.169 nan 4.420 nan 0.000 0.216 5 P C 0.583 177.878 177.300 -0.008 0.000 1.150 5 P CA 1.330 64.450 63.100 0.033 0.000 0.843 5 P CB 0.232 31.946 31.700 0.023 0.000 0.787 6 L N -3.839 117.374 121.223 -0.016 0.000 2.611 6 L HA 0.151 4.491 4.340 0.000 0.000 0.229 6 L C 0.987 177.476 176.870 -0.634 0.000 1.137 6 L CA 0.335 55.010 54.840 -0.275 0.000 0.901 6 L CB -0.176 41.691 42.059 -0.320 0.000 1.098 6 L HN -0.018 nan 8.230 nan 0.000 0.456 7 F N -1.185 118.765 119.950 -0.000 0.000 1.901 7 F HA 0.112 4.639 4.527 -0.000 0.000 0.224 7 F C 2.042 177.842 175.800 -0.000 0.000 1.236 7 F CA -0.330 57.670 58.000 -0.000 0.000 1.304 7 F CB -0.091 38.909 39.000 -0.000 0.000 1.866 7 F HN -0.303 nan 8.300 nan 0.000 0.262 8 E N 1.204 121.536 120.200 0.220 0.000 2.097 8 E HA -0.196 4.154 4.350 0.000 0.000 0.196 8 E C 1.661 178.299 176.600 0.064 0.000 1.000 8 E CA 1.687 58.154 56.400 0.112 0.000 0.804 8 E CB -0.256 29.494 29.700 0.083 0.000 0.740 8 E HN 0.264 nan 8.360 nan 0.000 0.454 9 K N 0.052 120.483 120.400 0.053 0.000 2.362 9 K HA -0.039 4.281 4.320 0.000 0.000 0.200 9 K C 1.297 177.900 176.600 0.004 0.000 1.046 9 K CA 0.821 57.122 56.287 0.023 0.000 0.952 9 K CB 0.117 32.627 32.500 0.017 0.000 0.753 9 K HN 0.005 nan 8.250 nan 0.000 0.466 10 K N -0.297 120.099 120.400 -0.006 0.000 2.358 10 K HA 0.097 4.418 4.320 0.000 0.000 0.200 10 K C 0.211 176.805 176.600 -0.010 0.000 1.030 10 K CA 0.031 56.302 56.287 -0.027 0.000 1.097 10 K CB 0.957 33.413 32.500 -0.073 0.000 0.862 10 K HN -0.096 nan 8.250 nan 0.000 0.534 11 S N 0.956 116.666 115.700 0.017 0.000 3.635 11 S HA -0.135 4.335 4.470 0.000 0.000 0.328 11 S C -0.156 174.469 174.600 0.041 0.000 1.135 11 S CA 0.231 58.449 58.200 0.031 0.000 0.942 11 S CB -1.402 61.809 63.200 0.018 0.000 0.930 11 S HN 0.254 nan 8.310 nan 0.000 0.512 12 L N 0.907 122.162 121.223 0.054 0.000 2.344 12 L HA 0.660 5.000 4.340 0.000 0.000 0.272 12 L C 0.771 177.782 176.870 0.235 0.000 1.035 12 L CA -0.782 54.105 54.840 0.077 0.000 0.807 12 L CB 1.397 43.431 42.059 -0.042 0.000 1.237 12 L HN 0.303 nan 8.230 nan 0.000 0.442 13 E N 0.742 121.080 120.200 0.230 0.000 2.469 13 E HA 0.616 4.966 4.350 0.000 0.000 0.246 13 E C -1.212 175.552 176.600 0.273 0.000 0.969 13 E CA -0.820 55.714 56.400 0.223 0.000 0.881 13 E CB 1.992 31.750 29.700 0.098 0.000 1.320 13 E HN 0.236 nan 8.360 nan 0.000 0.421 14 I N 0.000 120.568 120.570 -0.003 0.000 2.984 14 I HA 0.000 4.170 4.170 0.000 0.000 0.288 14 I CA 0.000 61.298 61.300 -0.003 0.000 1.566 14 I CB 0.000 37.999 38.000 -0.002 0.000 1.214 14 I HN 0.000 nan 8.210 nan 0.000 0.494