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 1abi_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 nan 4.460 nan 0.000 0.325 1 C C 0.000 174.998 174.990 0.013 0.000 1.270 1 C CA 0.000 59.025 59.018 0.011 0.000 1.963 1 C CB 0.000 27.745 27.740 0.008 0.000 2.134 2 G N 1.660 110.468 108.800 0.014 0.000 2.187 2 G HA2 -0.214 3.748 3.960 0.004 0.000 0.261 2 G HA3 -0.214 3.748 3.960 0.004 0.000 0.261 2 G C -0.277 174.637 174.900 0.022 0.000 1.000 2 G CA 0.746 45.854 45.100 0.014 0.000 0.718 2 G HN 1.366 nan 8.290 nan 0.000 0.519 3 L N 0.598 121.839 121.223 0.030 0.000 2.301 3 L HA 0.422 4.764 4.340 0.004 0.000 0.278 3 L C 0.807 177.711 176.870 0.058 0.000 1.022 3 L CA -0.864 54.001 54.840 0.041 0.000 0.854 3 L CB 1.024 43.102 42.059 0.031 0.000 1.226 3 L HN 0.115 nan 8.230 nan 0.000 0.429 4 R N 3.894 124.449 120.500 0.092 0.000 2.389 4 R HA 0.142 4.484 4.340 0.004 0.000 0.295 4 R C -1.445 174.925 176.300 0.116 0.000 1.075 4 R CA -1.489 54.692 56.100 0.135 0.000 1.005 4 R CB 0.623 31.067 30.300 0.240 0.000 0.987 4 R HN 0.298 nan 8.270 nan 0.000 0.452 5 P HA -0.174 nan 4.420 nan 0.000 0.215 5 P C 0.584 177.862 177.300 -0.038 0.000 1.153 5 P CA 1.446 64.557 63.100 0.019 0.000 0.853 5 P CB 0.160 31.865 31.700 0.009 0.000 0.788 6 L N -4.019 117.154 121.223 -0.083 0.000 2.592 6 L HA 0.168 4.510 4.340 0.004 0.000 0.227 6 L C 1.256 177.619 176.870 -0.845 0.000 1.127 6 L CA 0.334 54.929 54.840 -0.408 0.000 0.884 6 L CB -0.359 41.434 42.059 -0.442 0.000 1.065 6 L HN -0.079 nan 8.230 nan 0.000 0.457 7 F N -0.881 119.069 119.950 -0.000 0.000 1.921 7 F HA 0.148 4.675 4.527 -0.000 0.000 0.221 7 F C 2.077 177.877 175.800 -0.000 0.000 1.250 7 F CA -0.353 57.647 58.000 -0.000 0.000 1.296 7 F CB -0.253 38.747 39.000 -0.000 0.000 1.897 7 F HN -0.306 nan 8.300 nan 0.000 0.209 8 E N 1.487 121.820 120.200 0.223 0.000 2.035 8 E HA -0.207 4.145 4.350 0.004 0.000 0.204 8 E C 1.801 178.439 176.600 0.063 0.000 1.025 8 E CA 1.915 58.383 56.400 0.113 0.000 0.835 8 E CB -0.318 29.434 29.700 0.087 0.000 0.764 8 E HN 0.118 nan 8.360 nan 0.000 0.457 9 K N 0.529 120.958 120.400 0.048 0.000 2.228 9 K HA -0.173 4.149 4.320 0.004 0.000 0.205 9 K C 1.385 177.986 176.600 0.002 0.000 1.045 9 K CA 1.262 57.560 56.287 0.019 0.000 0.931 9 K CB -0.118 32.387 32.500 0.010 0.000 0.727 9 K HN 0.187 nan 8.250 nan 0.000 0.458 10 K N -0.228 120.166 120.400 -0.009 0.000 2.374 10 K HA 0.095 4.417 4.320 0.004 0.000 0.202 10 K C 0.058 176.653 176.600 -0.007 0.000 1.040 10 K CA -0.039 56.233 56.287 -0.025 0.000 1.085 10 K CB 0.691 33.148 32.500 -0.071 0.000 0.873 10 K HN -0.065 nan 8.250 nan 0.000 0.539 11 S N 1.112 116.823 115.700 0.019 0.000 3.698 11 S HA -0.132 4.341 4.470 0.004 0.000 0.338 11 S C -0.334 174.292 174.600 0.043 0.000 1.089 11 S CA 0.233 58.452 58.200 0.033 0.000 0.991 11 S CB -1.234 61.977 63.200 0.019 0.000 0.909 11 S HN 0.257 nan 8.310 nan 0.000 0.485 12 L N 1.480 122.742 121.223 0.066 0.000 2.322 12 L HA 0.569 4.911 4.340 0.004 0.000 0.281 12 L C 0.816 177.839 176.870 0.254 0.000 1.014 12 L CA -0.716 54.182 54.840 0.096 0.000 0.815 12 L CB 1.355 43.401 42.059 -0.022 0.000 1.247 12 L HN 0.275 nan 8.230 nan 0.000 0.421 13 E N 1.035 121.359 120.200 0.207 0.000 2.849 13 E HA 0.668 5.020 4.350 0.004 0.000 0.257 13 E C 0.262 176.992 176.600 0.216 0.000 1.306 13 E CA 0.344 56.848 56.400 0.172 0.000 1.058 13 E CB 1.457 31.206 29.700 0.082 0.000 1.249 13 E HN 0.767 nan 8.360 nan 0.000 0.638 14 G N 0.376 109.175 108.800 -0.002 0.000 2.395 14 G HA2 -0.193 3.769 3.960 0.004 0.000 0.201 14 G HA3 -0.193 3.769 3.960 0.004 0.000 0.201 14 G C -0.249 174.651 174.900 -0.000 0.000 1.206 14 G CA -0.000 45.099 45.100 -0.002 0.000 1.210 14 G HN 0.520 nan 8.290 nan 0.000 0.557 15 R N 0.000 120.500 120.500 0.001 0.000 2.786 15 R HA 0.000 4.342 4.340 0.004 0.000 0.208 15 R CA 0.000 56.101 56.100 0.002 0.000 0.921 15 R CB 0.000 30.302 30.300 0.003 0.000 0.687 15 R HN 0.000 nan 8.270 nan 0.000 0.535