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 2c8x_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 0.004 0.000 0.946 -3 G CA 0.000 45.102 45.100 0.003 0.000 0.502 -2 E N -0.174 120.028 120.200 0.004 0.000 2.373 -2 E HA 0.508 4.858 4.350 -0.000 0.000 0.263 -2 E C 1.473 178.076 176.600 0.005 0.000 1.073 -2 E CA 0.148 56.551 56.400 0.005 0.000 0.894 -2 E CB 1.493 31.196 29.700 0.005 0.000 1.008 -2 E HN 0.614 nan 8.360 nan 0.000 0.420 -1 A N 3.437 126.260 122.820 0.005 0.000 1.930 -1 A HA -0.153 4.167 4.320 -0.000 0.000 0.217 -1 A C 1.530 179.118 177.584 0.007 0.000 1.175 -1 A CA 1.751 53.791 52.037 0.005 0.000 0.627 -1 A CB -0.087 18.916 19.000 0.005 0.000 0.815 -1 A HN 0.683 nan 8.150 nan 0.000 0.443 0 D N -1.020 119.385 120.400 0.008 0.000 2.402 0 D HA 0.112 4.752 4.640 -0.000 0.000 0.216 0 D C 0.584 176.892 176.300 0.012 0.000 1.128 0 D CA 0.033 54.039 54.000 0.010 0.000 0.833 0 D CB -0.356 40.450 40.800 0.010 0.000 0.971 0 D HN 0.554 nan 8.370 nan 0.000 0.503 1 C N -1.131 118.175 119.300 0.011 0.000 2.679 1 C HA 0.584 5.044 4.460 -0.000 0.000 0.417 1 C C 1.918 176.916 174.990 0.014 0.000 1.302 1 C CA 0.112 59.137 59.018 0.011 0.000 1.973 1 C CB 0.034 27.779 27.740 0.008 0.000 2.715 1 C HN 0.531 nan 8.230 nan 0.000 0.628 2 G N 2.366 111.175 108.800 0.016 0.000 2.155 2 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.257 2 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.257 2 G C -0.265 174.650 174.900 0.024 0.000 0.983 2 G CA 0.530 45.640 45.100 0.016 0.000 0.676 2 G HN 1.006 nan 8.290 nan 0.000 0.528 3 L N 0.642 121.883 121.223 0.030 0.000 2.294 3 L HA 0.486 4.826 4.340 -0.000 0.000 0.283 3 L C 0.775 177.677 176.870 0.053 0.000 1.015 3 L CA -0.864 54.000 54.840 0.040 0.000 0.831 3 L CB 1.286 43.363 42.059 0.030 0.000 1.217 3 L HN 0.077 nan 8.230 nan 0.000 0.420 4 R N 3.989 124.540 120.500 0.086 0.000 2.298 4 R HA 0.196 4.536 4.340 -0.000 0.000 0.310 4 R C -1.592 174.764 176.300 0.093 0.000 1.068 4 R CA -1.628 54.543 56.100 0.118 0.000 0.957 4 R CB 0.968 31.402 30.300 0.224 0.000 1.003 4 R HN 0.301 nan 8.270 nan 0.000 0.454 5 P HA -0.187 nan 4.420 nan 0.000 0.216 5 P C 0.646 177.914 177.300 -0.052 0.000 1.150 5 P CA 1.392 64.494 63.100 0.003 0.000 0.843 5 P CB 0.223 31.921 31.700 -0.003 0.000 0.787 6 L N -4.124 117.040 121.223 -0.098 0.000 2.592 6 L HA 0.115 4.455 4.340 -0.000 0.000 0.227 6 L C 1.196 177.622 176.870 -0.739 0.000 1.127 6 L CA 0.393 55.009 54.840 -0.374 0.000 0.884 6 L CB -0.193 41.608 42.059 -0.431 0.000 1.065 6 L HN -0.039 nan 8.230 nan 0.000 0.457 7 F N -0.829 119.121 119.950 -0.000 0.000 1.996 7 F HA 0.128 4.655 4.527 -0.000 0.000 0.222 7 F C 2.136 177.936 175.800 -0.000 0.000 1.203 7 F CA -0.267 57.733 58.000 -0.000 0.000 1.296 7 F CB -0.261 38.739 39.000 -0.000 0.000 1.782 7 F HN -0.299 nan 8.300 nan 0.000 0.334 8 E N 1.042 121.365 120.200 0.206 0.000 2.085 8 E HA -0.159 4.191 4.350 -0.000 0.000 0.194 8 E C 1.849 178.484 176.600 0.059 0.000 0.994 8 E CA 1.366 57.830 56.400 0.106 0.000 0.801 8 E CB -0.176 29.573 29.700 0.081 0.000 0.743 8 E HN 0.081 nan 8.360 nan 0.000 0.453 9 K N 0.596 121.022 120.400 0.044 0.000 2.147 9 K HA -0.093 4.227 4.320 -0.000 0.000 0.205 9 K C 1.441 178.042 176.600 0.002 0.000 1.049 9 K CA 1.145 57.442 56.287 0.017 0.000 0.936 9 K CB -0.057 32.447 32.500 0.007 0.000 0.722 9 K HN 0.154 nan 8.250 nan 0.000 0.446 10 K N 0.291 120.684 120.400 -0.011 0.000 2.374 10 K HA 0.093 4.413 4.320 -0.000 0.000 0.196 10 K C 0.298 176.894 176.600 -0.008 0.000 1.023 10 K CA 0.028 56.299 56.287 -0.027 0.000 1.103 10 K CB 0.501 32.958 32.500 -0.071 0.000 0.848 10 K HN -0.069 nan 8.250 nan 0.000 0.528 11 S N 1.121 116.833 115.700 0.018 0.000 3.614 11 S HA -0.149 4.321 4.470 -0.000 0.000 0.360 11 S C -0.164 174.463 174.600 0.045 0.000 1.023 11 S CA 0.188 58.408 58.200 0.035 0.000 1.114 11 S CB -1.367 61.846 63.200 0.022 0.000 0.907 11 S HN 0.265 nan 8.310 nan 0.000 0.470 12 L N 1.143 122.404 121.223 0.063 0.000 2.334 12 L HA 0.613 4.953 4.340 -0.000 0.000 0.275 12 L C 0.837 177.878 176.870 0.284 0.000 1.036 12 L CA -0.746 54.161 54.840 0.113 0.000 0.807 12 L CB 1.309 43.369 42.059 0.002 0.000 1.231 12 L HN 0.345 nan 8.230 nan 0.000 0.438 13 E N 1.897 122.244 120.200 0.244 0.000 2.601 13 E HA 0.640 4.990 4.350 -0.000 0.000 0.250 13 E C -0.839 175.877 176.600 0.192 0.000 1.099 13 E CA -0.789 55.720 56.400 0.182 0.000 0.968 13 E CB 2.509 32.255 29.700 0.077 0.000 1.290 13 E HN 0.486 nan 8.360 nan 0.000 0.505 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