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 1awh_1_C DATA FIRST_RESID 1 DATA SEQUENCE CGLRPLFEKK SLEGR 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 0.010 0.000 1.270 1 C CA 0.000 59.023 59.018 0.009 0.000 1.963 1 C CB 0.000 27.743 27.740 0.006 0.000 2.134 2 G N 1.205 110.011 108.800 0.010 0.000 2.189 2 G HA2 -0.223 3.737 3.960 0.000 0.000 0.267 2 G HA3 -0.223 3.737 3.960 0.000 0.000 0.267 2 G C -0.281 174.628 174.900 0.016 0.000 0.975 2 G CA 0.652 45.758 45.100 0.009 0.000 0.644 2 G HN 1.367 nan 8.290 nan 0.000 0.537 3 L N 1.744 122.980 121.223 0.023 0.000 2.315 3 L HA 0.396 4.736 4.340 0.000 0.000 0.278 3 L C 1.136 178.038 176.870 0.053 0.000 1.088 3 L CA -0.753 54.108 54.840 0.035 0.000 0.899 3 L CB 0.672 42.749 42.059 0.029 0.000 1.277 3 L HN 0.136 nan 8.230 nan 0.000 0.431 4 R N 4.641 125.187 120.500 0.076 0.000 2.480 4 R HA 0.011 4.352 4.340 0.000 0.000 0.303 4 R C -1.422 174.954 176.300 0.128 0.000 0.985 4 R CA -1.022 55.153 56.100 0.124 0.000 1.051 4 R CB 0.197 30.624 30.300 0.211 0.000 0.935 4 R HN 0.362 nan 8.270 nan 0.000 0.410 5 P HA -0.085 nan 4.420 nan 0.000 0.244 5 P C 0.213 177.518 177.300 0.008 0.000 1.211 5 P CA 0.846 63.974 63.100 0.046 0.000 0.760 5 P CB 0.386 32.104 31.700 0.029 0.000 0.961 6 L N -2.737 118.494 121.223 0.013 0.000 2.959 6 L HA 0.331 4.671 4.340 0.000 0.000 0.259 6 L C 0.977 177.473 176.870 -0.624 0.000 1.185 6 L CA 0.271 54.951 54.840 -0.266 0.000 0.998 6 L CB -0.583 41.256 42.059 -0.367 0.000 1.337 6 L HN -0.104 nan 8.230 nan 0.000 0.555 7 F N -0.403 119.547 119.950 -0.000 0.000 1.885 7 F HA 0.153 4.680 4.527 -0.000 0.000 0.228 7 F C 2.147 177.947 175.800 -0.000 0.000 1.217 7 F CA -0.082 57.918 58.000 -0.000 0.000 1.307 7 F CB 0.262 39.262 39.000 -0.000 0.000 1.822 7 F HN -0.194 nan 8.300 nan 0.000 0.336 8 E N 1.249 121.586 120.200 0.229 0.000 2.005 8 E HA -0.155 4.196 4.350 0.000 0.000 0.198 8 E C 1.752 178.391 176.600 0.065 0.000 1.010 8 E CA 1.700 58.168 56.400 0.113 0.000 0.825 8 E CB -0.287 29.464 29.700 0.085 0.000 0.769 8 E HN 0.176 nan 8.360 nan 0.000 0.456 9 K N 0.411 120.844 120.400 0.054 0.000 2.362 9 K HA -0.153 4.168 4.320 0.000 0.000 0.202 9 K C 0.662 177.265 176.600 0.005 0.000 1.045 9 K CA 1.222 57.524 56.287 0.025 0.000 0.936 9 K CB -0.128 32.385 32.500 0.021 0.000 0.747 9 K HN 0.144 nan 8.250 nan 0.000 0.467 10 K N -0.667 119.730 120.400 -0.005 0.000 3.123 10 K HA 0.216 4.536 4.320 0.000 0.000 0.209 10 K C -0.685 175.904 176.600 -0.018 0.000 1.132 10 K CA -0.288 55.986 56.287 -0.022 0.000 0.992 10 K CB 0.688 33.159 32.500 -0.049 0.000 0.773 10 K HN -0.212 nan 8.250 nan 0.000 0.458 11 S N 0.681 116.387 115.700 0.011 0.000 3.477 11 S HA -0.180 4.290 4.470 0.000 0.000 0.371 11 S C -0.170 174.448 174.600 0.031 0.000 0.965 11 S CA 0.836 59.051 58.200 0.026 0.000 1.239 11 S CB -1.612 61.597 63.200 0.015 0.000 0.918 11 S HN 0.526 nan 8.310 nan 0.000 0.498 12 L N -0.684 120.572 121.223 0.055 0.000 2.257 12 L HA 0.730 5.070 4.340 0.000 0.000 0.257 12 L C 0.752 177.760 176.870 0.230 0.000 1.033 12 L CA -1.111 53.786 54.840 0.096 0.000 0.835 12 L CB 1.151 43.227 42.059 0.028 0.000 1.398 12 L HN 0.126 nan 8.230 nan 0.000 0.429 13 E N -0.450 119.885 120.200 0.225 0.000 2.698 13 E HA 0.447 4.797 4.350 0.000 0.000 0.185 13 E C -0.210 176.561 176.600 0.285 0.000 0.702 13 E CA -0.856 55.679 56.400 0.225 0.000 1.104 13 E CB 0.380 30.137 29.700 0.096 0.000 1.831 13 E HN 0.695 nan 8.360 nan 0.000 0.370 14 G N 0.364 109.163 108.800 -0.002 0.000 2.771 14 G HA2 0.122 4.082 3.960 0.000 0.000 0.242 14 G HA3 0.122 4.082 3.960 0.000 0.000 0.242 14 G C -0.228 174.671 174.900 -0.002 0.000 1.233 14 G CA 0.200 45.299 45.100 -0.002 0.000 0.858 14 G HN 0.272 nan 8.290 nan 0.000 0.591 15 R N 0.000 120.499 120.500 -0.002 0.000 2.786 15 R HA 0.000 4.340 4.340 0.000 0.000 0.208 15 R CA 0.000 56.099 56.100 -0.002 0.000 0.921 15 R CB 0.000 30.299 30.300 -0.002 0.000 0.687 15 R HN 0.000 nan 8.270 nan 0.000 0.535