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 2zf0_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 0.010 0.000 1.963 1 C CB 0.000 27.744 27.740 0.007 0.000 2.134 2 G N 1.243 110.050 108.800 0.013 0.000 2.189 2 G HA2 -0.206 3.757 3.960 0.004 0.000 0.267 2 G HA3 -0.206 3.757 3.960 0.004 0.000 0.267 2 G C -0.242 174.670 174.900 0.020 0.000 0.975 2 G CA 0.746 45.853 45.100 0.012 0.000 0.644 2 G HN 1.405 nan 8.290 nan 0.000 0.537 3 L N 1.102 122.340 121.223 0.026 0.000 2.262 3 L HA 0.487 4.830 4.340 0.004 0.000 0.288 3 L C 0.820 177.721 176.870 0.052 0.000 1.035 3 L CA -0.885 53.977 54.840 0.037 0.000 0.820 3 L CB 1.092 43.169 42.059 0.030 0.000 1.204 3 L HN 0.076 nan 8.230 nan 0.000 0.424 4 R N 3.834 124.382 120.500 0.081 0.000 2.347 4 R HA 0.158 4.500 4.340 0.004 0.000 0.304 4 R C -1.603 174.762 176.300 0.109 0.000 1.072 4 R CA -1.584 54.587 56.100 0.117 0.000 0.980 4 R CB 0.595 31.015 30.300 0.201 0.000 0.986 4 R HN 0.312 nan 8.270 nan 0.000 0.448 5 P HA -0.193 nan 4.420 nan 0.000 0.217 5 P C 0.569 177.865 177.300 -0.006 0.000 1.151 5 P CA 1.166 64.283 63.100 0.029 0.000 0.849 5 P CB 0.254 31.967 31.700 0.021 0.000 0.787 6 L N -3.825 117.393 121.223 -0.008 0.000 2.607 6 L HA 0.217 4.559 4.340 0.004 0.000 0.228 6 L C 1.081 177.619 176.870 -0.552 0.000 1.123 6 L CA 0.901 55.598 54.840 -0.239 0.000 0.890 6 L CB -0.958 40.940 42.059 -0.268 0.000 1.103 6 L HN -0.068 nan 8.230 nan 0.000 0.468 7 F N -1.459 118.491 119.950 -0.000 0.000 1.939 7 F HA 0.134 4.661 4.527 -0.000 0.000 0.225 7 F C 2.053 177.853 175.800 -0.000 0.000 1.213 7 F CA -0.229 57.771 58.000 -0.000 0.000 1.303 7 F CB -0.080 38.920 39.000 -0.000 0.000 1.808 7 F HN -0.230 nan 8.300 nan 0.000 0.329 8 E N 1.144 121.468 120.200 0.206 0.000 2.058 8 E HA -0.155 4.198 4.350 0.004 0.000 0.194 8 E C 1.756 178.393 176.600 0.061 0.000 0.997 8 E CA 1.345 57.808 56.400 0.106 0.000 0.801 8 E CB -0.190 29.556 29.700 0.077 0.000 0.746 8 E HN 0.104 nan 8.360 nan 0.000 0.450 9 K N 0.474 120.904 120.400 0.050 0.000 2.360 9 K HA -0.084 4.238 4.320 0.004 0.000 0.201 9 K C 1.069 177.673 176.600 0.005 0.000 1.046 9 K CA 0.912 57.213 56.287 0.022 0.000 0.945 9 K CB 0.048 32.558 32.500 0.016 0.000 0.750 9 K HN 0.149 nan 8.250 nan 0.000 0.464 10 K N -0.093 120.304 120.400 -0.004 0.000 2.373 10 K HA 0.104 4.426 4.320 0.004 0.000 0.202 10 K C 0.245 176.839 176.600 -0.010 0.000 1.025 10 K CA -0.066 56.206 56.287 -0.025 0.000 1.115 10 K CB 0.697 33.156 32.500 -0.070 0.000 0.858 10 K HN -0.153 nan 8.250 nan 0.000 0.525 11 S N 1.103 116.812 115.700 0.015 0.000 3.533 11 S HA -0.145 4.328 4.470 0.004 0.000 0.347 11 S C -0.072 174.549 174.600 0.034 0.000 1.101 11 S CA 0.297 58.514 58.200 0.028 0.000 1.009 11 S CB -1.236 61.973 63.200 0.016 0.000 0.916 11 S HN 0.282 nan 8.310 nan 0.000 0.496 12 L N 0.777 122.025 121.223 0.042 0.000 2.344 12 L HA 0.607 4.950 4.340 0.004 0.000 0.272 12 L C 0.824 177.829 176.870 0.226 0.000 1.035 12 L CA -0.729 54.151 54.840 0.067 0.000 0.807 12 L CB 1.294 43.312 42.059 -0.068 0.000 1.237 12 L HN 0.291 nan 8.230 nan 0.000 0.442 13 E N 0.746 121.087 120.200 0.235 0.000 2.664 13 E HA 0.563 4.916 4.350 0.004 0.000 0.245 13 E C -1.092 175.710 176.600 0.337 0.000 1.016 13 E CA -0.824 55.723 56.400 0.244 0.000 0.963 13 E CB 1.854 31.616 29.700 0.103 0.000 1.360 13 E HN 0.183 nan 8.360 nan 0.000 0.472 14 I N 0.000 120.568 120.570 -0.003 0.000 2.984 14 I HA 0.000 4.173 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