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 2c8z_1_A DATA FIRST_RESID -3 DATA SEQUENCE GEADCGLRPL FEKKSLEI 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 -3 G HA2 0.000 nan 3.960 nan 0.000 0.244 -3 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 -3 G C 0.000 174.902 174.900 0.003 0.000 0.946 -3 G CA 0.000 45.102 45.100 0.003 0.000 0.502 -2 E N 0.474 120.676 120.200 0.004 0.000 2.207 -2 E HA 0.762 5.112 4.350 -0.000 0.000 0.270 -2 E C 1.045 177.648 176.600 0.005 0.000 0.927 -2 E CA 0.077 56.479 56.400 0.005 0.000 0.799 -2 E CB 1.805 31.508 29.700 0.005 0.000 1.172 -2 E HN 0.300 nan 8.360 nan 0.000 0.404 -1 A N 3.040 125.863 122.820 0.005 0.000 2.066 -1 A HA -0.077 4.243 4.320 -0.000 0.000 0.218 -1 A C 1.286 178.874 177.584 0.007 0.000 1.157 -1 A CA 1.537 53.577 52.037 0.005 0.000 0.670 -1 A CB -0.133 18.870 19.000 0.005 0.000 0.804 -1 A HN 0.603 nan 8.150 nan 0.000 0.453 0 D N -0.969 119.436 120.400 0.008 0.000 2.395 0 D HA 0.086 4.726 4.640 -0.000 0.000 0.213 0 D C 0.620 176.927 176.300 0.012 0.000 1.110 0 D CA 0.038 54.044 54.000 0.010 0.000 0.835 0 D CB -0.355 40.450 40.800 0.010 0.000 0.965 0 D HN 0.515 nan 8.370 nan 0.000 0.505 1 C N -0.721 118.585 119.300 0.010 0.000 2.634 1 C HA 0.590 5.049 4.460 -0.000 0.000 0.417 1 C C 1.805 176.803 174.990 0.012 0.000 1.334 1 C CA 0.179 59.203 59.018 0.010 0.000 1.829 1 C CB -0.118 27.626 27.740 0.007 0.000 2.665 1 C HN 0.549 nan 8.230 nan 0.000 0.614 2 G N 2.734 111.542 108.800 0.014 0.000 2.143 2 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.248 2 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.248 2 G C -0.365 174.547 174.900 0.021 0.000 0.991 2 G CA 0.394 45.502 45.100 0.013 0.000 0.689 2 G HN 1.039 nan 8.290 nan 0.000 0.522 3 L N 0.501 121.741 121.223 0.028 0.000 2.316 3 L HA 0.516 4.855 4.340 -0.000 0.000 0.280 3 L C 0.675 177.578 176.870 0.055 0.000 1.006 3 L CA -0.909 53.954 54.840 0.039 0.000 0.836 3 L CB 1.440 43.518 42.059 0.031 0.000 1.221 3 L HN 0.074 nan 8.230 nan 0.000 0.418 4 R N 3.758 124.311 120.500 0.089 0.000 2.265 4 R HA 0.211 4.551 4.340 -0.000 0.000 0.314 4 R C -1.619 174.745 176.300 0.108 0.000 1.053 4 R CA -1.639 54.536 56.100 0.125 0.000 0.931 4 R CB 0.960 31.395 30.300 0.224 0.000 1.024 4 R HN 0.293 nan 8.270 nan 0.000 0.457 5 P HA -0.204 nan 4.420 nan 0.000 0.217 5 P C 0.635 177.921 177.300 -0.023 0.000 1.151 5 P CA 1.431 64.543 63.100 0.020 0.000 0.849 5 P CB 0.222 31.929 31.700 0.012 0.000 0.787 6 L N -4.237 116.959 121.223 -0.045 0.000 2.592 6 L HA 0.134 4.473 4.340 -0.000 0.000 0.227 6 L C 1.155 177.630 176.870 -0.657 0.000 1.127 6 L CA 0.302 54.962 54.840 -0.299 0.000 0.884 6 L CB -0.128 41.724 42.059 -0.345 0.000 1.065 6 L HN -0.036 nan 8.230 nan 0.000 0.457 7 F N -0.945 119.005 119.950 -0.000 0.000 1.948 7 F HA 0.123 4.650 4.527 -0.000 0.000 0.221 7 F C 2.103 177.903 175.800 -0.000 0.000 1.234 7 F CA -0.281 57.719 58.000 -0.000 0.000 1.301 7 F CB -0.191 38.809 39.000 -0.000 0.000 1.848 7 F HN -0.301 nan 8.300 nan 0.000 0.260 8 E N 1.047 121.374 120.200 0.212 0.000 2.097 8 E HA -0.158 4.192 4.350 -0.000 0.000 0.196 8 E C 1.778 178.415 176.600 0.062 0.000 1.000 8 E CA 1.303 57.767 56.400 0.107 0.000 0.804 8 E CB -0.174 29.575 29.700 0.081 0.000 0.740 8 E HN 0.104 nan 8.360 nan 0.000 0.454 9 K N 0.318 120.748 120.400 0.050 0.000 2.283 9 K HA -0.066 4.254 4.320 -0.000 0.000 0.202 9 K C 1.105 177.707 176.600 0.004 0.000 1.048 9 K CA 0.899 57.199 56.287 0.021 0.000 0.948 9 K CB 0.092 32.600 32.500 0.014 0.000 0.742 9 K HN 0.101 nan 8.250 nan 0.000 0.458 10 K N -0.052 120.345 120.400 -0.005 0.000 2.387 10 K HA 0.081 4.401 4.320 -0.000 0.000 0.203 10 K C 0.159 176.755 176.600 -0.007 0.000 1.030 10 K CA -0.036 56.237 56.287 -0.024 0.000 1.099 10 K CB 0.752 33.211 32.500 -0.069 0.000 0.863 10 K HN -0.118 nan 8.250 nan 0.000 0.529 11 S N 1.232 116.944 115.700 0.019 0.000 3.614 11 S HA -0.157 4.313 4.470 -0.000 0.000 0.360 11 S C -0.199 174.425 174.600 0.040 0.000 1.023 11 S CA 0.277 58.497 58.200 0.033 0.000 1.114 11 S CB -1.253 61.959 63.200 0.020 0.000 0.907 11 S HN 0.270 nan 8.310 nan 0.000 0.470 12 L N 1.142 122.401 121.223 0.059 0.000 2.331 12 L HA 0.627 4.967 4.340 -0.000 0.000 0.275 12 L C 0.762 177.785 176.870 0.255 0.000 1.022 12 L CA -0.818 54.077 54.840 0.093 0.000 0.812 12 L CB 1.483 43.527 42.059 -0.025 0.000 1.257 12 L HN 0.343 nan 8.230 nan 0.000 0.435 13 E N 2.031 122.370 120.200 0.233 0.000 2.405 13 E HA 0.645 4.995 4.350 -0.000 0.000 0.249 13 E C -0.874 175.872 176.600 0.244 0.000 1.028 13 E CA -0.776 55.743 56.400 0.197 0.000 0.897 13 E CB 2.852 32.605 29.700 0.089 0.000 1.262 13 E HN 0.494 nan 8.360 nan 0.000 0.442 14 I N 0.000 120.568 120.570 -0.004 0.000 0.000 14 I HA 0.000 4.170 4.170 -0.000 0.000 0.000 14 I CA 0.000 61.298 61.300 -0.003 0.000 0.000 14 I CB 0.000 37.998 38.000 -0.003 0.000 0.000 14 I HN 0.000 nan 8.210 nan 0.000 0.000