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 1c5l_1_L 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 4.467 4.460 0.012 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 0.010 0.000 1.963 1 C CB 0.000 27.744 27.740 0.007 0.000 2.134 2 G N 3.443 112.251 108.800 0.013 0.000 2.186 2 G HA2 -0.295 3.671 3.960 0.011 0.000 0.266 2 G HA3 -0.295 3.670 3.960 0.009 0.000 0.266 2 G C -1.625 173.287 174.900 0.021 0.000 0.982 2 G CA 0.544 45.651 45.100 0.013 0.000 0.670 2 G HN 0.382 8.680 8.290 0.012 0.000 0.533 3 L N 0.993 122.233 121.223 0.028 0.000 2.295 3 L HA 0.127 4.493 4.340 0.043 0.000 0.281 3 L C -1.659 175.243 176.870 0.054 0.000 1.018 3 L CA -1.392 53.471 54.840 0.039 0.000 0.841 3 L CB 0.228 42.306 42.059 0.030 0.000 1.218 3 L HN -0.641 7.544 8.230 0.024 0.059 0.424 4 R N 4.137 124.688 120.500 0.085 0.000 2.389 4 R HA 0.080 4.475 4.340 0.092 0.000 0.295 4 R C -1.085 175.280 176.300 0.107 0.000 1.075 4 R CA -1.306 54.868 56.100 0.123 0.000 1.005 4 R CB -0.868 29.565 30.300 0.222 0.000 0.987 4 R HN -0.158 8.440 8.270 0.090 -0.274 0.452 5 P HA -0.219 4.209 4.420 0.012 0.000 0.217 5 P C -0.240 177.042 177.300 -0.030 0.000 1.158 5 P CA 2.328 65.440 63.100 0.020 0.000 0.887 5 P CB -0.012 31.696 31.700 0.013 0.000 0.792 6 L N -8.818 112.371 121.223 -0.056 0.000 2.591 6 L HA -0.038 4.142 4.340 -0.267 0.000 0.228 6 L C -0.527 175.949 176.870 -0.656 0.000 1.133 6 L CA 0.492 55.137 54.840 -0.324 0.000 0.880 6 L CB 0.430 42.257 42.059 -0.386 0.000 1.033 6 L HN -0.421 7.831 8.230 0.037 0.000 0.450 7 F N -3.029 116.921 119.950 -0.000 0.000 1.996 7 F HA -0.148 4.416 4.527 -0.000 -0.037 0.222 7 F C 0.929 176.729 175.800 -0.000 0.000 1.203 7 F CA 1.803 59.803 58.000 -0.000 0.000 1.296 7 F CB 0.825 39.825 39.000 -0.000 0.000 1.782 7 F HN -0.553 7.627 8.300 0.098 0.179 0.334 8 E N 0.345 120.666 120.200 0.202 0.000 2.086 8 E HA -0.379 4.028 4.350 0.095 0.000 0.200 8 E C 2.337 178.970 176.600 0.056 0.000 1.012 8 E CA 3.849 60.310 56.400 0.101 0.000 0.812 8 E CB -0.949 28.798 29.700 0.079 0.000 0.743 8 E HN 0.358 8.881 8.360 0.272 0.000 0.453 9 K N -1.815 118.612 120.400 0.044 0.000 2.209 9 K HA -0.187 4.143 4.320 0.018 0.000 0.204 9 K C 1.509 178.109 176.600 0.000 0.000 1.048 9 K CA 2.109 58.406 56.287 0.017 0.000 0.940 9 K CB -0.269 32.237 32.500 0.010 0.000 0.729 9 K HN -0.473 7.814 8.250 0.061 0.000 0.451 10 K N -3.362 117.031 120.400 -0.011 0.000 2.358 10 K HA 0.119 4.425 4.320 -0.023 0.000 0.200 10 K C -0.452 176.141 176.600 -0.012 0.000 1.030 10 K CA -0.715 55.555 56.287 -0.028 0.000 1.097 10 K CB 0.427 32.883 32.500 -0.073 0.000 0.862 10 K HN -0.532 7.572 8.250 -0.005 0.143 0.534 11 S N -1.604 114.104 115.700 0.013 0.000 3.749 11 S HA -0.417 4.076 4.470 0.040 0.000 0.348 11 S C -1.059 173.562 174.600 0.035 0.000 1.045 11 S CA 1.232 59.448 58.200 0.027 0.000 1.051 11 S CB -1.283 61.926 63.200 0.014 0.000 0.898 11 S HN -0.243 7.873 8.310 0.021 0.207 0.472 12 L N -0.799 120.455 121.223 0.052 0.000 2.334 12 L HA 0.241 4.617 4.340 0.060 0.000 0.273 12 L C -0.975 176.035 176.870 0.234 0.000 1.013 12 L CA -0.792 54.094 54.840 0.077 0.000 0.816 12 L CB 1.757 43.789 42.059 -0.045 0.000 1.278 12 L HN -0.073 8.066 8.230 0.056 0.124 0.431 13 E N 1.132 121.472 120.200 0.232 0.000 2.754 13 E HA 0.077 4.557 4.350 0.216 0.000 0.224 13 E C 0.088 176.835 176.600 0.245 0.000 0.851 13 E CA -1.389 55.139 56.400 0.214 0.000 1.047 13 E CB 1.257 31.012 29.700 0.091 0.000 1.584 13 E HN 0.095 8.553 8.360 0.163 0.000 0.429 14 G N 0.065 108.864 108.800 -0.001 0.000 2.892 14 G HA2 -0.418 3.542 3.960 -0.000 0.000 0.686 14 G HA3 -0.418 3.541 3.960 -0.001 0.000 0.686 14 G C -0.556 174.345 174.900 0.001 0.000 1.244 14 G CA 0.093 45.192 45.100 -0.000 0.000 0.947 14 G HN 0.106 8.395 8.290 -0.001 0.000 0.584 15 R N 0.000 120.501 120.500 0.002 0.000 2.786 15 R HA 0.000 4.342 4.340 0.004 0.000 0.208 15 R CA 0.000 56.102 56.100 0.003 0.000 0.921 15 R CB 0.000 30.303 30.300 0.004 0.000 0.687 15 R HN 0.000 8.271 8.270 0.002 0.000 0.535