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 3mk4_1_B DATA FIRST_RESID 14 DATA SEQUENCE ADRELEELLE SALDDFD 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 14 A HA 0.000 nan 4.320 nan 0.000 0.244 14 A C 0.000 177.586 177.584 0.004 0.000 1.274 14 A CA 0.000 52.039 52.037 0.003 0.000 0.836 14 A CB 0.000 19.002 19.000 0.003 0.000 0.831 15 D N 0.564 120.967 120.400 0.005 0.000 2.378 15 D HA 0.512 5.152 4.640 -0.000 0.000 0.265 15 D C 1.401 177.704 176.300 0.006 0.000 1.229 15 D CA 0.388 54.391 54.000 0.005 0.000 0.914 15 D CB 0.964 41.768 40.800 0.005 0.000 1.140 15 D HN 0.410 nan 8.370 nan 0.000 0.516 16 R N 2.566 123.069 120.500 0.005 0.000 2.094 16 R HA -0.184 4.156 4.340 -0.000 0.000 0.239 16 R C 1.813 178.116 176.300 0.006 0.000 1.137 16 R CA 2.173 58.276 56.100 0.005 0.000 0.943 16 R CB -1.293 29.009 30.300 0.004 0.000 0.850 16 R HN 0.635 nan 8.270 nan 0.000 0.433 17 E N -0.192 120.011 120.200 0.005 0.000 2.118 17 E HA -0.180 4.170 4.350 -0.000 0.000 0.195 17 E C 2.066 178.670 176.600 0.007 0.000 0.992 17 E CA 1.525 57.928 56.400 0.005 0.000 0.804 17 E CB -0.125 29.578 29.700 0.004 0.000 0.741 17 E HN 0.423 nan 8.360 nan 0.000 0.458 18 L N 1.133 122.361 121.223 0.008 0.000 2.072 18 L HA -0.112 4.227 4.340 -0.000 0.000 0.205 18 L C 2.269 179.147 176.870 0.013 0.000 1.079 18 L CA 1.804 56.650 54.840 0.010 0.000 0.752 18 L CB -0.449 41.616 42.059 0.010 0.000 0.906 18 L HN -0.042 nan 8.230 nan 0.000 0.436 19 E N -0.462 119.745 120.200 0.011 0.000 2.110 19 E HA -0.242 4.108 4.350 -0.000 0.000 0.193 19 E C 2.090 178.698 176.600 0.014 0.000 0.988 19 E CA 1.352 57.760 56.400 0.013 0.000 0.804 19 E CB -0.335 29.371 29.700 0.010 0.000 0.745 19 E HN 0.676 nan 8.360 nan 0.000 0.458 20 E N -0.279 119.928 120.200 0.011 0.000 2.051 20 E HA -0.168 4.182 4.350 -0.000 0.000 0.192 20 E C 2.217 178.825 176.600 0.014 0.000 0.991 20 E CA 1.238 57.645 56.400 0.011 0.000 0.799 20 E CB -0.237 29.468 29.700 0.008 0.000 0.748 20 E HN 0.161 nan 8.360 nan 0.000 0.449 21 L N 0.874 122.105 121.223 0.013 0.000 2.079 21 L HA -0.181 4.159 4.340 -0.000 0.000 0.210 21 L C 1.964 178.848 176.870 0.023 0.000 1.081 21 L CA 1.574 56.422 54.840 0.014 0.000 0.752 21 L CB -0.156 41.910 42.059 0.011 0.000 0.896 21 L HN 0.123 nan 8.230 nan 0.000 0.433 22 L N -0.924 120.316 121.223 0.029 0.000 2.131 22 L HA -0.050 4.289 4.340 -0.000 0.000 0.206 22 L C 2.944 179.844 176.870 0.051 0.000 1.087 22 L CA 1.034 55.901 54.840 0.044 0.000 0.767 22 L CB -1.184 40.898 42.059 0.038 0.000 0.917 22 L HN 0.389 nan 8.230 nan 0.000 0.441 23 E N 0.688 120.910 120.200 0.036 0.000 2.051 23 E HA -0.264 4.086 4.350 -0.000 0.000 0.192 23 E C 2.309 178.934 176.600 0.042 0.000 0.991 23 E CA 1.799 58.221 56.400 0.036 0.000 0.799 23 E CB -0.834 28.881 29.700 0.024 0.000 0.748 23 E HN 0.608 nan 8.360 nan 0.000 0.449 24 S N -0.219 115.501 115.700 0.033 0.000 2.414 24 S HA 0.310 4.780 4.470 -0.000 0.000 0.227 24 S C 2.492 177.110 174.600 0.029 0.000 1.022 24 S CA 1.246 59.462 58.200 0.026 0.000 0.958 24 S CB -0.056 63.151 63.200 0.012 0.000 0.797 24 S HN 0.897 nan 8.310 nan 0.000 0.493 25 A N 1.327 124.168 122.820 0.035 0.000 2.015 25 A HA 0.203 4.523 4.320 -0.000 0.000 0.219 25 A C 2.131 179.786 177.584 0.118 0.000 1.163 25 A CA 1.183 53.236 52.037 0.026 0.000 0.646 25 A CB -0.734 18.282 19.000 0.027 0.000 0.806 25 A HN 0.533 nan 8.150 nan 0.000 0.448 26 L N 0.038 121.371 121.223 0.184 0.000 2.201 26 L HA -0.106 4.234 4.340 -0.000 0.000 0.212 26 L C 1.344 178.369 176.870 0.259 0.000 1.105 26 L CA 2.214 57.227 54.840 0.288 0.000 0.775 26 L CB -0.487 41.656 42.059 0.141 0.000 0.913 26 L HN 0.367 nan 8.230 nan 0.000 0.440 27 D N -0.745 119.736 120.400 0.135 0.000 2.224 27 D HA -0.141 4.499 4.640 -0.000 0.000 0.205 27 D C 1.440 177.787 176.300 0.078 0.000 0.965 27 D CA 0.983 55.039 54.000 0.094 0.000 0.852 27 D CB -0.064 40.765 40.800 0.049 0.000 0.947 27 D HN 0.334 nan 8.370 nan 0.000 0.494 28 D N -0.379 120.034 120.400 0.023 0.000 2.350 28 D HA -0.081 4.559 4.640 -0.000 0.000 0.216 28 D C 1.012 177.219 176.300 -0.155 0.000 0.968 28 D CA 0.357 54.301 54.000 -0.092 0.000 0.894 28 D CB -0.174 40.516 40.800 -0.182 0.000 0.909 28 D HN 0.299 nan 8.370 nan 0.000 0.520 29 F N 1.252 121.202 119.950 -0.000 0.000 2.771 29 F HA 0.047 4.574 4.527 -0.000 0.000 0.299 29 F C 1.749 177.549 175.800 -0.000 0.000 1.177 29 F CA 0.359 58.358 58.000 -0.000 0.000 1.450 29 F CB -0.827 38.173 39.000 -0.000 0.000 1.114 29 F HN -0.144 nan 8.300 nan 0.000 0.587 30 D N 0.000 120.480 120.400 0.134 0.000 0.000 30 D HA 0.000 4.640 4.640 -0.000 0.000 0.000 30 D CA 0.000 54.047 54.000 0.079 0.000 0.000 30 D CB 0.000 40.832 40.800 0.054 0.000 0.000 30 D HN 0.000 nan 8.370 nan 0.000 0.000