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 1emu_1_B DATA FIRST_RESID 2035 DATA SEQUENCE SEDDLLQECI SSAMPK 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 2035 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 2035 S C 0.000 174.600 174.600 -0.000 0.000 1.055 2035 S CA 0.000 58.200 58.200 -0.000 0.000 1.107 2035 S CB 0.000 63.200 63.200 -0.000 0.000 0.593 2036 E N 0.908 121.108 120.200 -0.000 0.000 3.939 2036 E HA 0.190 4.540 4.350 -0.000 0.000 0.383 2036 E C -1.136 175.464 176.600 -0.000 0.000 1.054 2036 E CA -0.017 56.383 56.400 -0.000 0.000 0.820 2036 E CB 0.150 29.850 29.700 -0.000 0.000 1.254 2036 E HN -0.095 8.265 8.360 -0.000 0.000 0.517 2037 D N 2.613 123.013 120.400 -0.000 0.000 2.178 2037 D HA -0.085 4.555 4.640 -0.000 0.000 0.202 2037 D C 0.659 176.959 176.300 -0.000 0.000 0.974 2037 D CA 0.915 54.915 54.000 -0.000 0.000 0.841 2037 D CB 0.320 41.120 40.800 -0.000 0.000 0.953 2037 D HN 0.460 8.830 8.370 -0.000 0.000 0.478 2038 D N -0.088 120.312 120.400 -0.000 0.000 2.144 2038 D HA -0.092 4.548 4.640 -0.000 0.000 0.200 2038 D C 1.983 178.283 176.300 -0.000 0.000 0.978 2038 D CA 0.220 54.221 54.000 -0.000 0.000 0.833 2038 D CB -0.101 40.699 40.800 -0.000 0.000 0.961 2038 D HN 0.115 8.485 8.370 -0.000 0.000 0.470 2039 L N 0.182 121.405 121.223 -0.000 0.000 2.109 2039 L HA 0.013 4.353 4.340 -0.000 0.000 0.207 2039 L C 1.879 178.749 176.870 -0.000 0.000 1.086 2039 L CA 1.260 56.100 54.840 -0.000 0.000 0.760 2039 L CB -0.365 41.694 42.059 -0.000 0.000 0.910 2039 L HN 0.026 8.256 8.230 -0.000 0.000 0.437 2040 L N -1.081 120.142 121.223 -0.000 0.000 2.093 2040 L HA -0.194 4.146 4.340 -0.000 0.000 0.208 2040 L C 2.595 179.465 176.870 -0.000 0.000 1.085 2040 L CA 1.165 56.005 54.840 -0.000 0.000 0.755 2040 L CB -0.500 41.559 42.059 -0.000 0.000 0.904 2040 L HN 0.365 8.595 8.230 -0.000 0.000 0.435 2041 Q N -0.130 119.670 119.800 -0.000 0.000 2.124 2041 Q HA -0.219 4.121 4.340 -0.000 0.000 0.202 2041 Q C 2.041 178.041 176.000 -0.000 0.000 0.977 2041 Q CA 1.481 57.284 55.803 -0.000 0.000 0.850 2041 Q CB -0.050 28.688 28.738 -0.000 0.000 0.901 2041 Q HN 0.582 8.852 8.270 -0.000 0.000 0.429 2042 E N 0.051 120.251 120.200 -0.000 0.000 2.072 2042 E HA -0.181 4.169 4.350 -0.000 0.000 0.191 2042 E C 2.225 178.825 176.600 -0.000 0.000 0.985 2042 E CA 1.040 57.440 56.400 -0.000 0.000 0.801 2042 E CB -0.269 29.431 29.700 -0.000 0.000 0.750 2042 E HN 0.331 8.691 8.360 -0.000 0.000 0.452 2043 C N 1.039 120.339 119.300 -0.000 0.000 2.432 2043 C HA -0.120 4.340 4.460 -0.000 0.000 0.277 2043 C C 2.590 177.580 174.990 -0.000 0.000 1.249 2043 C CA 0.548 59.566 59.018 -0.000 0.000 1.725 2043 C CB -0.905 26.835 27.740 -0.000 0.000 2.028 2043 C HN 0.349 8.579 8.230 -0.000 0.000 0.477 2044 I N 0.824 121.394 120.570 -0.000 0.000 2.226 2044 I HA -0.169 4.001 4.170 -0.000 0.000 0.245 2044 I C 2.863 178.980 176.117 -0.000 0.000 1.100 2044 I CA 1.953 63.253 61.300 -0.000 0.000 1.374 2044 I CB -0.609 37.391 38.000 -0.000 0.000 1.057 2044 I HN 0.446 8.656 8.210 -0.000 0.000 0.413 2045 S N 0.663 116.363 115.700 -0.000 0.000 2.383 2045 S HA -0.217 4.253 4.470 -0.000 0.000 0.229 2045 S C 2.243 176.843 174.600 -0.000 0.000 1.030 2045 S CA 1.992 60.192 58.200 -0.000 0.000 1.002 2045 S CB -0.423 62.776 63.200 -0.000 0.000 0.829 2045 S HN 0.605 8.915 8.310 -0.000 0.000 0.467 2046 S N 0.781 116.481 115.700 -0.000 0.000 2.469 2046 S HA 0.169 4.639 4.470 -0.000 0.000 0.238 2046 S C 1.681 176.281 174.600 -0.000 0.000 0.998 2046 S CA 0.855 59.056 58.200 -0.000 0.000 0.957 2046 S CB -0.517 62.683 63.200 -0.000 0.000 0.764 2046 S HN 0.695 9.005 8.310 -0.000 0.000 0.514 2047 A N 0.776 123.596 122.820 -0.000 0.000 2.308 2047 A HA 0.483 4.803 4.320 -0.000 0.000 0.217 2047 A C 0.892 178.476 177.584 -0.000 0.000 1.216 2047 A CA -0.287 51.750 52.037 -0.000 0.000 0.864 2047 A CB -0.234 18.766 19.000 -0.000 0.000 0.902 2047 A HN 0.445 8.595 8.150 -0.000 0.000 0.499 2048 M N 0.836 120.436 119.600 -0.000 0.000 2.240 2048 M HA 0.242 4.722 4.480 -0.000 0.000 0.333 2048 M C -2.247 174.053 176.300 -0.000 0.000 1.110 2048 M CA -1.983 53.317 55.300 -0.000 0.000 1.173 2048 M CB -0.639 31.961 32.600 -0.000 0.000 1.458 2048 M HN -0.034 8.256 8.290 -0.000 0.000 0.458 2049 P HA 0.296 4.716 4.420 -0.000 0.000 0.271 2049 P C -0.764 176.536 177.300 -0.000 0.000 1.218 2049 P CA 0.012 63.112 63.100 -0.000 0.000 0.780 2049 P CB 0.505 32.205 31.700 -0.000 0.000 0.901 2050 K N 0.000 120.400 120.400 -0.000 0.000 2.780 2050 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 2050 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 2050 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 2050 K HN 0.000 8.250 8.250 -0.000 0.000 0.543