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 1ba8_1_A 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 0.000 174.998 174.990 0.013 0.000 1.270 1 C CA 0.000 59.025 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 1.494 110.303 108.800 0.014 0.000 2.180 2 G HA2 -0.224 3.738 3.960 0.005 0.000 0.263 2 G HA3 -0.224 3.738 3.960 0.005 0.000 0.263 2 G C -0.243 174.671 174.900 0.024 0.000 0.989 2 G CA 0.908 46.017 45.100 0.015 0.000 0.692 2 G HN 1.400 nan 8.290 nan 0.000 0.526 3 L N 0.683 121.925 121.223 0.031 0.000 2.277 3 L HA 0.461 4.804 4.340 0.005 0.000 0.284 3 L C 0.888 177.794 176.870 0.059 0.000 1.028 3 L CA -0.889 53.976 54.840 0.043 0.000 0.835 3 L CB 1.132 43.211 42.059 0.032 0.000 1.215 3 L HN 0.074 nan 8.230 nan 0.000 0.425 4 R N 3.927 124.484 120.500 0.095 0.000 2.389 4 R HA 0.148 4.491 4.340 0.005 0.000 0.295 4 R C -1.419 174.947 176.300 0.110 0.000 1.075 4 R CA -1.572 54.608 56.100 0.134 0.000 1.005 4 R CB 0.630 31.078 30.300 0.246 0.000 0.987 4 R HN 0.319 nan 8.270 nan 0.000 0.452 5 P HA -0.197 nan 4.420 nan 0.000 0.216 5 P C 0.678 177.958 177.300 -0.035 0.000 1.154 5 P CA 1.528 64.639 63.100 0.018 0.000 0.865 5 P CB 0.167 31.874 31.700 0.012 0.000 0.789 6 L N -4.414 116.763 121.223 -0.075 0.000 2.592 6 L HA 0.159 4.502 4.340 0.005 0.000 0.227 6 L C 1.446 177.874 176.870 -0.736 0.000 1.127 6 L CA 0.269 54.889 54.840 -0.367 0.000 0.884 6 L CB -0.204 41.596 42.059 -0.432 0.000 1.065 6 L HN -0.091 nan 8.230 nan 0.000 0.457 7 F N -0.675 119.275 119.950 -0.000 0.000 1.996 7 F HA 0.140 4.667 4.527 -0.000 0.000 0.222 7 F C 2.130 177.930 175.800 -0.000 0.000 1.203 7 F CA -0.294 57.706 58.000 -0.000 0.000 1.296 7 F CB -0.279 38.721 39.000 -0.000 0.000 1.782 7 F HN -0.307 nan 8.300 nan 0.000 0.334 8 E N 1.125 121.447 120.200 0.202 0.000 2.086 8 E HA -0.200 4.153 4.350 0.005 0.000 0.200 8 E C 1.807 178.440 176.600 0.054 0.000 1.012 8 E CA 1.645 58.106 56.400 0.103 0.000 0.812 8 E CB -0.201 29.549 29.700 0.083 0.000 0.743 8 E HN 0.104 nan 8.360 nan 0.000 0.453 9 K N 0.406 120.830 120.400 0.040 0.000 2.280 9 K HA -0.087 4.235 4.320 0.005 0.000 0.202 9 K C 1.339 177.936 176.600 -0.005 0.000 1.047 9 K CA 1.013 57.308 56.287 0.013 0.000 0.942 9 K CB 0.030 32.533 32.500 0.006 0.000 0.739 9 K HN 0.131 nan 8.250 nan 0.000 0.457 10 K N -0.081 120.307 120.400 -0.020 0.000 2.358 10 K HA 0.080 4.403 4.320 0.005 0.000 0.200 10 K C 0.148 176.737 176.600 -0.019 0.000 1.030 10 K CA -0.010 56.256 56.287 -0.036 0.000 1.097 10 K CB 0.603 33.053 32.500 -0.083 0.000 0.862 10 K HN -0.075 nan 8.250 nan 0.000 0.534 11 S N 0.963 116.667 115.700 0.006 0.000 3.635 11 S HA -0.135 4.338 4.470 0.005 0.000 0.328 11 S C -0.177 174.442 174.600 0.032 0.000 1.135 11 S CA 0.235 58.449 58.200 0.024 0.000 0.942 11 S CB -1.366 61.842 63.200 0.013 0.000 0.930 11 S HN 0.253 nan 8.310 nan 0.000 0.512 12 L N 1.113 122.360 121.223 0.040 0.000 2.331 12 L HA 0.633 4.976 4.340 0.005 0.000 0.275 12 L C 0.823 177.834 176.870 0.235 0.000 1.022 12 L CA -0.806 54.076 54.840 0.071 0.000 0.812 12 L CB 1.331 43.364 42.059 -0.042 0.000 1.257 12 L HN 0.303 nan 8.230 nan 0.000 0.435 13 E N 1.257 121.591 120.200 0.224 0.000 2.518 13 E HA 0.420 4.773 4.350 0.005 0.000 0.248 13 E C 0.117 176.872 176.600 0.259 0.000 1.028 13 E CA -1.185 55.341 56.400 0.210 0.000 0.922 13 E CB 1.133 30.890 29.700 0.095 0.000 1.299 13 E HN 0.258 nan 8.360 nan 0.000 0.457 14 I N 0.000 120.568 120.570 -0.003 0.000 2.984 14 I HA 0.000 4.173 4.170 0.005 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