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 1dwc_1_L DATA FIRST_RESID 1 DATA SEQUENCE CGLRPLFEKK SLED 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 0.000 174.996 174.990 0.009 0.000 1.270 1 C CA 0.000 59.023 59.018 0.009 0.000 1.963 1 C CB 0.000 27.744 27.740 0.006 0.000 2.134 2 G N 0.499 109.305 108.800 0.009 0.000 2.234 2 G HA2 -0.192 3.768 3.960 0.000 0.000 0.260 2 G HA3 -0.192 3.768 3.960 0.000 0.000 0.260 2 G C -0.280 174.628 174.900 0.014 0.000 0.987 2 G CA 0.584 45.688 45.100 0.007 0.000 0.625 2 G HN 1.387 nan 8.290 nan 0.000 0.532 3 L N 1.657 122.894 121.223 0.022 0.000 2.272 3 L HA 0.480 4.820 4.340 0.000 0.000 0.284 3 L C 0.885 177.786 176.870 0.051 0.000 1.045 3 L CA -0.879 53.982 54.840 0.034 0.000 0.842 3 L CB 1.030 43.108 42.059 0.030 0.000 1.224 3 L HN 0.090 nan 8.230 nan 0.000 0.430 4 R N 4.220 124.765 120.500 0.075 0.000 2.421 4 R HA 0.068 4.408 4.340 0.000 0.000 0.305 4 R C -1.389 174.987 176.300 0.127 0.000 1.039 4 R CA -1.369 54.802 56.100 0.118 0.000 1.003 4 R CB 0.351 30.754 30.300 0.172 0.000 0.959 4 R HN 0.337 nan 8.270 nan 0.000 0.427 5 P HA -0.168 nan 4.420 nan 0.000 0.218 5 P C 0.540 177.858 177.300 0.029 0.000 1.148 5 P CA 1.423 64.555 63.100 0.053 0.000 0.822 5 P CB 0.204 31.926 31.700 0.038 0.000 0.784 6 L N -4.423 116.830 121.223 0.050 0.000 2.640 6 L HA 0.221 4.561 4.340 0.000 0.000 0.230 6 L C 1.413 178.066 176.870 -0.361 0.000 1.123 6 L CA 0.109 54.863 54.840 -0.143 0.000 0.900 6 L CB -0.192 41.736 42.059 -0.218 0.000 1.146 6 L HN -0.117 nan 8.230 nan 0.000 0.484 7 F N -0.375 119.575 119.950 -0.000 0.000 2.129 7 F HA 0.155 4.682 4.527 -0.000 0.000 0.234 7 F C 2.174 177.974 175.800 -0.000 0.000 1.092 7 F CA -0.154 57.846 58.000 -0.000 0.000 1.242 7 F CB -0.174 38.826 39.000 -0.000 0.000 1.604 7 F HN -0.271 nan 8.300 nan 0.000 0.527 8 E N 1.291 121.626 120.200 0.226 0.000 2.035 8 E HA -0.219 4.131 4.350 0.000 0.000 0.204 8 E C 1.762 178.403 176.600 0.069 0.000 1.025 8 E CA 1.951 58.420 56.400 0.116 0.000 0.835 8 E CB -0.375 29.375 29.700 0.083 0.000 0.764 8 E HN 0.247 nan 8.360 nan 0.000 0.457 9 K N 0.131 120.566 120.400 0.058 0.000 2.360 9 K HA -0.120 4.200 4.320 0.000 0.000 0.201 9 K C 1.340 177.945 176.600 0.007 0.000 1.046 9 K CA 0.964 57.268 56.287 0.028 0.000 0.940 9 K CB -0.038 32.476 32.500 0.024 0.000 0.748 9 K HN -0.031 nan 8.250 nan 0.000 0.465 10 K N 0.148 120.546 120.400 -0.005 0.000 2.440 10 K HA 0.143 4.463 4.320 0.000 0.000 0.206 10 K C -0.166 176.420 176.600 -0.023 0.000 1.025 10 K CA -0.035 56.230 56.287 -0.036 0.000 1.135 10 K CB 0.726 33.170 32.500 -0.093 0.000 0.856 10 K HN -0.090 nan 8.250 nan 0.000 0.502 11 S N 0.352 116.056 115.700 0.007 0.000 3.445 11 S HA -0.172 4.298 4.470 0.000 0.000 0.319 11 S C -0.252 174.363 174.600 0.025 0.000 1.209 11 S CA 0.661 58.872 58.200 0.019 0.000 0.934 11 S CB -1.103 62.102 63.200 0.009 0.000 0.999 11 S HN 0.201 nan 8.310 nan 0.000 0.582 12 L N 0.959 122.201 121.223 0.032 0.000 2.334 12 L HA 0.667 5.007 4.340 0.000 0.000 0.273 12 L C 0.659 177.658 176.870 0.214 0.000 1.013 12 L CA -0.487 54.386 54.840 0.054 0.000 0.816 12 L CB 1.122 43.141 42.059 -0.068 0.000 1.278 12 L HN 0.384 nan 8.230 nan 0.000 0.431 13 E N -0.351 119.983 120.200 0.222 0.000 2.762 13 E HA 0.681 5.031 4.350 0.000 0.000 0.193 13 E C -1.179 175.605 176.600 0.306 0.000 0.700 13 E CA -0.781 55.770 56.400 0.252 0.000 1.196 13 E CB 1.057 30.823 29.700 0.110 0.000 1.804 13 E HN 0.407 nan 8.360 nan 0.000 0.381 14 D N 0.000 120.399 120.400 -0.002 0.000 6.856 14 D HA 0.000 4.640 4.640 0.000 0.000 0.175 14 D CA 0.000 53.999 54.000 -0.002 0.000 0.868 14 D CB 0.000 40.799 40.800 -0.002 0.000 0.688 14 D HN 0.000 nan 8.370 nan 0.000 0.683