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 1g32_1_A DATA FIRST_RESID 1 DATA SEQUENCE CGLRPLFEKK SLEY 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 0.000 175.000 174.990 0.017 0.000 1.270 1 C CA 0.000 59.026 59.018 0.014 0.000 1.963 1 C CB 0.000 27.746 27.740 0.010 0.000 2.134 2 G N 0.862 109.674 108.800 0.020 0.000 2.189 2 G HA2 -0.209 3.754 3.960 0.004 0.000 0.267 2 G HA3 -0.209 3.754 3.960 0.004 0.000 0.267 2 G C -0.287 174.632 174.900 0.033 0.000 0.975 2 G CA 0.801 45.914 45.100 0.023 0.000 0.644 2 G HN 1.381 nan 8.290 nan 0.000 0.537 3 L N 0.927 122.172 121.223 0.037 0.000 2.294 3 L HA 0.507 4.849 4.340 0.004 0.000 0.283 3 L C 0.788 177.696 176.870 0.063 0.000 1.015 3 L CA -0.926 53.944 54.840 0.049 0.000 0.831 3 L CB 1.256 43.338 42.059 0.039 0.000 1.217 3 L HN 0.078 nan 8.230 nan 0.000 0.420 4 R N 3.678 124.236 120.500 0.097 0.000 2.340 4 R HA 0.186 4.529 4.340 0.004 0.000 0.300 4 R C -1.640 174.724 176.300 0.107 0.000 1.069 4 R CA -1.574 54.603 56.100 0.129 0.000 0.984 4 R CB 0.693 31.133 30.300 0.233 0.000 1.003 4 R HN 0.293 nan 8.270 nan 0.000 0.459 5 P HA -0.177 nan 4.420 nan 0.000 0.216 5 P C 0.691 177.969 177.300 -0.036 0.000 1.153 5 P CA 1.083 64.192 63.100 0.015 0.000 0.858 5 P CB 0.256 31.961 31.700 0.008 0.000 0.789 6 L N -3.468 117.708 121.223 -0.079 0.000 2.591 6 L HA 0.155 4.498 4.340 0.004 0.000 0.228 6 L C 1.213 177.694 176.870 -0.649 0.000 1.133 6 L CA 1.040 55.676 54.840 -0.340 0.000 0.880 6 L CB -1.277 40.518 42.059 -0.440 0.000 1.033 6 L HN -0.050 nan 8.230 nan 0.000 0.450 7 F N -1.034 118.919 119.950 0.005 0.000 1.996 7 F HA 0.137 4.664 4.527 0.001 0.000 0.222 7 F C 2.134 177.938 175.800 0.006 0.000 1.203 7 F CA -0.243 57.760 58.000 0.005 0.000 1.296 7 F CB -0.286 38.718 39.000 0.006 0.000 1.782 7 F HN -0.219 nan 8.300 nan 0.000 0.334 8 E N 0.919 121.250 120.200 0.220 0.000 2.097 8 E HA -0.206 4.147 4.350 0.004 0.000 0.196 8 E C 1.786 178.427 176.600 0.069 0.000 1.000 8 E CA 1.465 57.935 56.400 0.117 0.000 0.804 8 E CB -0.223 29.532 29.700 0.091 0.000 0.740 8 E HN 0.043 nan 8.360 nan 0.000 0.454 9 K N 0.571 121.005 120.400 0.056 0.000 2.211 9 K HA -0.112 4.210 4.320 0.004 0.000 0.204 9 K C 1.066 177.672 176.600 0.009 0.000 1.047 9 K CA 1.249 57.551 56.287 0.026 0.000 0.935 9 K CB 0.062 32.571 32.500 0.015 0.000 0.728 9 K HN 0.193 nan 8.250 nan 0.000 0.452 10 K N -1.283 119.117 120.400 0.000 0.000 2.537 10 K HA 0.248 4.571 4.320 0.004 0.000 0.206 10 K C -0.166 176.435 176.600 0.001 0.000 1.041 10 K CA 0.096 56.374 56.287 -0.015 0.000 1.090 10 K CB 0.709 33.178 32.500 -0.050 0.000 0.833 10 K HN -0.102 nan 8.250 nan 0.000 0.493 11 S N 0.735 116.452 115.700 0.027 0.000 3.559 11 S HA -0.138 4.335 4.470 0.004 0.000 0.369 11 S C -0.274 174.357 174.600 0.051 0.000 0.987 11 S CA 0.319 58.543 58.200 0.040 0.000 1.187 11 S CB -1.361 61.855 63.200 0.026 0.000 0.914 11 S HN 0.471 nan 8.310 nan 0.000 0.480 12 L N 1.472 122.744 121.223 0.082 0.000 2.346 12 L HA 0.655 4.998 4.340 0.004 0.000 0.274 12 L C 0.453 177.479 176.870 0.260 0.000 1.007 12 L CA -0.770 54.138 54.840 0.115 0.000 0.818 12 L CB 1.752 43.824 42.059 0.022 0.000 1.284 12 L HN 0.587 nan 8.230 nan 0.000 0.424 13 E N 1.185 121.521 120.200 0.226 0.000 2.672 13 E HA 0.673 5.025 4.350 0.004 0.000 0.235 13 E C -1.347 175.366 176.600 0.188 0.000 0.906 13 E CA -0.546 55.965 56.400 0.185 0.000 0.973 13 E CB 1.463 31.206 29.700 0.071 0.000 1.478 13 E HN 0.340 nan 8.360 nan 0.000 0.430 14 Y N 0.000 120.296 120.300 -0.007 0.000 2.660 14 Y HA 0.000 4.552 4.550 0.004 0.000 0.201 14 Y CA 0.000 58.096 58.100 -0.006 0.000 1.940 14 Y CB 0.000 38.456 38.460 -0.007 0.000 1.050 14 Y HN 0.000 nan 8.280 nan 0.000 0.758