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 1awf_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 1.537 110.346 108.800 0.014 0.000 2.184 2 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.264 2 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.264 2 G C -0.374 174.539 174.900 0.021 0.000 0.975 2 G CA 0.616 45.724 45.100 0.014 0.000 0.642 2 G HN 1.426 nan 8.290 nan 0.000 0.536 3 L N 1.032 122.271 121.223 0.028 0.000 2.294 3 L HA 0.535 4.874 4.340 -0.000 0.000 0.283 3 L C 0.787 177.690 176.870 0.056 0.000 1.015 3 L CA -0.896 53.968 54.840 0.040 0.000 0.831 3 L CB 1.302 43.380 42.059 0.032 0.000 1.217 3 L HN 0.071 nan 8.230 nan 0.000 0.420 4 R N 3.701 124.254 120.500 0.089 0.000 2.340 4 R HA 0.195 4.534 4.340 -0.000 0.000 0.300 4 R C -1.565 174.801 176.300 0.109 0.000 1.069 4 R CA -1.601 54.573 56.100 0.124 0.000 0.984 4 R CB 0.689 31.123 30.300 0.223 0.000 1.003 4 R HN 0.294 nan 8.270 nan 0.000 0.459 5 P HA -0.223 nan 4.420 nan 0.000 0.217 5 P C 0.674 177.961 177.300 -0.022 0.000 1.158 5 P CA 1.538 64.653 63.100 0.024 0.000 0.887 5 P CB 0.163 31.873 31.700 0.017 0.000 0.792 6 L N -4.348 116.847 121.223 -0.046 0.000 2.591 6 L HA 0.080 4.420 4.340 -0.000 0.000 0.228 6 L C 1.400 177.896 176.870 -0.623 0.000 1.133 6 L CA 0.500 55.152 54.840 -0.313 0.000 0.880 6 L CB -0.285 41.539 42.059 -0.391 0.000 1.033 6 L HN -0.031 nan 8.230 nan 0.000 0.450 7 F N -0.714 119.236 119.950 -0.000 0.000 2.009 7 F HA 0.119 4.646 4.527 -0.000 0.000 0.228 7 F C 2.184 177.984 175.800 -0.000 0.000 1.168 7 F CA -0.218 57.782 58.000 -0.000 0.000 1.286 7 F CB -0.190 38.810 39.000 -0.000 0.000 1.725 7 F HN -0.289 nan 8.300 nan 0.000 0.418 8 E N 0.986 121.307 120.200 0.202 0.000 2.085 8 E HA -0.137 4.213 4.350 -0.000 0.000 0.194 8 E C 1.695 178.329 176.600 0.057 0.000 0.994 8 E CA 1.166 57.628 56.400 0.104 0.000 0.801 8 E CB -0.205 29.542 29.700 0.078 0.000 0.743 8 E HN 0.082 nan 8.360 nan 0.000 0.453 9 K N 0.738 121.166 120.400 0.046 0.000 2.515 9 K HA -0.074 4.246 4.320 -0.000 0.000 0.196 9 K C 0.860 177.459 176.600 -0.002 0.000 1.038 9 K CA 0.776 57.073 56.287 0.018 0.000 0.967 9 K CB 0.067 32.574 32.500 0.012 0.000 0.780 9 K HN 0.288 nan 8.250 nan 0.000 0.483 10 K N -0.434 119.959 120.400 -0.012 0.000 2.706 10 K HA 0.081 4.401 4.320 -0.000 0.000 0.203 10 K C -0.079 176.511 176.600 -0.017 0.000 1.102 10 K CA 0.144 56.414 56.287 -0.028 0.000 1.058 10 K CB 0.177 32.640 32.500 -0.061 0.000 0.779 10 K HN -0.023 nan 8.250 nan 0.000 0.483 11 S N 0.383 116.089 115.700 0.009 0.000 3.427 11 S HA -0.209 4.261 4.470 -0.000 0.000 0.373 11 S C 0.008 174.628 174.600 0.033 0.000 0.973 11 S CA 0.647 58.863 58.200 0.027 0.000 1.218 11 S CB -2.244 60.968 63.200 0.020 0.000 0.912 11 S HN 0.488 nan 8.310 nan 0.000 0.483 12 L N 0.807 122.054 121.223 0.040 0.000 2.309 12 L HA 0.522 4.862 4.340 -0.000 0.000 0.282 12 L C 1.101 178.105 176.870 0.224 0.000 1.036 12 L CA -0.799 54.084 54.840 0.071 0.000 0.806 12 L CB 1.023 43.053 42.059 -0.048 0.000 1.220 12 L HN 0.397 nan 8.230 nan 0.000 0.429 13 E N 2.320 122.636 120.200 0.192 0.000 2.849 13 E HA 0.294 4.644 4.350 -0.000 0.000 0.257 13 E C 0.391 177.164 176.600 0.288 0.000 1.306 13 E CA -0.820 55.705 56.400 0.209 0.000 1.058 13 E CB 0.995 30.754 29.700 0.099 0.000 1.249 13 E HN 0.538 nan 8.360 nan 0.000 0.638 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 61.299 61.300 -0.002 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