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 1ca8_1_A DATA FIRST_RESID 1 DATA SEQUENCE CGLRPLFEKK SLEY 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 0.000 175.000 174.990 0.016 0.000 1.270 1 C CA 0.000 59.026 59.018 0.013 0.000 1.963 1 C CB 0.000 27.745 27.740 0.009 0.000 2.134 2 G N 1.590 110.402 108.800 0.019 0.000 2.180 2 G HA2 -0.214 3.749 3.960 0.005 0.000 0.263 2 G HA3 -0.214 3.749 3.960 0.005 0.000 0.263 2 G C -0.307 174.612 174.900 0.031 0.000 0.989 2 G CA 0.841 45.955 45.100 0.022 0.000 0.692 2 G HN 1.409 nan 8.290 nan 0.000 0.526 3 L N 0.618 121.862 121.223 0.036 0.000 2.295 3 L HA 0.482 4.825 4.340 0.005 0.000 0.281 3 L C 0.852 177.759 176.870 0.061 0.000 1.018 3 L CA -0.910 53.958 54.840 0.047 0.000 0.841 3 L CB 1.208 43.290 42.059 0.038 0.000 1.218 3 L HN 0.071 nan 8.230 nan 0.000 0.424 4 R N 3.800 124.357 120.500 0.094 0.000 2.389 4 R HA 0.151 4.494 4.340 0.005 0.000 0.295 4 R C -1.472 174.893 176.300 0.109 0.000 1.075 4 R CA -1.530 54.648 56.100 0.129 0.000 1.005 4 R CB 0.618 31.055 30.300 0.229 0.000 0.987 4 R HN 0.302 nan 8.270 nan 0.000 0.452 5 P HA -0.166 nan 4.420 nan 0.000 0.216 5 P C 0.609 177.895 177.300 -0.023 0.000 1.150 5 P CA 1.079 64.193 63.100 0.023 0.000 0.837 5 P CB 0.252 31.960 31.700 0.014 0.000 0.786 6 L N -3.744 117.447 121.223 -0.053 0.000 2.607 6 L HA 0.222 4.565 4.340 0.005 0.000 0.228 6 L C 1.334 177.846 176.870 -0.596 0.000 1.123 6 L CA 0.905 55.557 54.840 -0.313 0.000 0.890 6 L CB -0.821 41.011 42.059 -0.379 0.000 1.103 6 L HN -0.119 nan 8.230 nan 0.000 0.468 7 F N -1.427 118.526 119.950 0.004 0.000 2.009 7 F HA 0.148 4.676 4.527 0.001 0.000 0.228 7 F C 2.107 177.910 175.800 0.006 0.000 1.168 7 F CA -0.230 57.773 58.000 0.005 0.000 1.286 7 F CB -0.277 38.726 39.000 0.006 0.000 1.725 7 F HN -0.251 nan 8.300 nan 0.000 0.418 8 E N 1.141 121.467 120.200 0.209 0.000 2.070 8 E HA -0.173 4.179 4.350 0.005 0.000 0.197 8 E C 1.750 178.390 176.600 0.067 0.000 1.004 8 E CA 1.483 57.950 56.400 0.113 0.000 0.805 8 E CB -0.206 29.548 29.700 0.090 0.000 0.744 8 E HN 0.110 nan 8.360 nan 0.000 0.451 9 K N 0.260 120.692 120.400 0.053 0.000 2.442 9 K HA -0.068 4.255 4.320 0.005 0.000 0.198 9 K C 1.199 177.803 176.600 0.008 0.000 1.044 9 K CA 0.859 57.161 56.287 0.025 0.000 0.948 9 K CB 0.111 32.621 32.500 0.017 0.000 0.762 9 K HN 0.096 nan 8.250 nan 0.000 0.472 10 K N -0.306 120.095 120.400 0.001 0.000 2.438 10 K HA 0.049 4.371 4.320 0.005 0.000 0.206 10 K C 0.103 176.702 176.600 -0.002 0.000 1.081 10 K CA 0.074 56.350 56.287 -0.019 0.000 1.053 10 K CB 0.789 33.251 32.500 -0.063 0.000 0.908 10 K HN -0.036 nan 8.250 nan 0.000 0.556 11 S N 1.082 116.797 115.700 0.024 0.000 3.749 11 S HA -0.146 4.327 4.470 0.005 0.000 0.348 11 S C -0.301 174.328 174.600 0.049 0.000 1.045 11 S CA 0.236 58.460 58.200 0.039 0.000 1.051 11 S CB -1.568 61.648 63.200 0.026 0.000 0.898 11 S HN 0.235 nan 8.310 nan 0.000 0.472 12 L N 1.126 122.392 121.223 0.071 0.000 2.331 12 L HA 0.656 4.999 4.340 0.005 0.000 0.275 12 L C 0.817 177.848 176.870 0.269 0.000 1.022 12 L CA -0.895 54.010 54.840 0.108 0.000 0.812 12 L CB 1.394 43.457 42.059 0.007 0.000 1.257 12 L HN 0.335 nan 8.230 nan 0.000 0.435 13 E N 0.987 121.328 120.200 0.235 0.000 2.446 13 E HA 0.630 4.983 4.350 0.005 0.000 0.251 13 E C -1.585 175.149 176.600 0.223 0.000 1.087 13 E CA -0.619 55.894 56.400 0.189 0.000 0.937 13 E CB 1.372 31.120 29.700 0.081 0.000 1.254 13 E HN 0.327 nan 8.360 nan 0.000 0.479 14 Y N 0.000 120.296 120.300 -0.006 0.000 2.660 14 Y HA 0.000 4.552 4.550 0.004 0.000 0.201 14 Y CA 0.000 58.097 58.100 -0.005 0.000 1.940 14 Y CB 0.000 38.456 38.460 -0.006 0.000 1.050 14 Y HN 0.000 nan 8.280 nan 0.000 0.758