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 2jmf_1_B DATA FIRST_RESID 2319 DATA SEQUENCE NTGAKQPPSY EDCIK 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 2319 N HA 0.000 4.740 4.740 0.001 0.000 0.220 2319 N C 0.000 175.511 175.510 0.001 0.000 1.280 2319 N CA 0.000 53.051 53.050 0.001 0.000 0.885 2319 N CB 0.000 38.488 38.487 0.001 0.000 1.341 2320 T N -0.777 113.778 114.554 0.001 0.000 2.869 2320 T HA 0.186 4.537 4.350 0.002 0.000 0.295 2320 T C 0.201 174.902 174.700 0.002 0.000 0.987 2320 T CA -0.025 62.076 62.100 0.002 0.000 1.109 2320 T CB 0.602 69.471 68.868 0.001 0.000 0.932 2320 T HN -0.046 8.195 8.240 0.001 0.000 0.518 2321 G N 3.075 111.876 108.800 0.002 0.000 2.525 2321 G HA2 -0.202 3.759 3.960 0.002 0.000 0.234 2321 G HA3 -0.202 3.759 3.960 0.002 0.000 0.234 2321 G C -0.713 174.189 174.900 0.003 0.000 3.352 2321 G CA -0.781 44.321 45.100 0.002 0.000 0.863 2321 G HN 0.185 8.476 8.290 0.002 0.000 0.529 2322 A N 0.936 123.757 122.820 0.003 0.000 2.565 2322 A HA -0.070 4.253 4.320 0.004 0.000 0.237 2322 A C -0.204 177.383 177.584 0.004 0.000 1.053 2322 A CA 0.513 52.552 52.037 0.004 0.000 0.755 2322 A CB 0.532 19.534 19.000 0.004 0.000 0.980 2322 A HN -0.029 8.122 8.150 0.003 0.000 0.506 2323 K N 0.334 120.737 120.400 0.005 0.000 2.250 2323 K HA 0.237 4.560 4.320 0.005 0.000 0.261 2323 K C -1.373 175.231 176.600 0.007 0.000 1.047 2323 K CA -0.655 55.636 56.287 0.006 0.000 0.884 2323 K CB 1.708 34.211 32.500 0.006 0.000 1.476 2323 K HN 0.455 8.708 8.250 0.005 0.000 0.445 2324 Q N 2.071 121.876 119.800 0.008 0.000 2.239 2324 Q HA 0.025 4.371 4.340 0.010 0.000 0.286 2324 Q C -1.862 174.145 176.000 0.013 0.000 1.102 2324 Q CA -0.862 54.948 55.803 0.010 0.000 0.936 2324 Q CB -0.188 28.557 28.738 0.012 0.000 1.127 2324 Q HN 0.189 8.464 8.270 0.008 0.000 0.380 2325 P HA 0.254 4.682 4.420 0.014 0.000 0.276 2325 P C -2.075 175.239 177.300 0.023 0.000 1.243 2325 P CA -1.820 61.289 63.100 0.016 0.000 0.768 2325 P CB -0.002 31.707 31.700 0.014 0.000 0.856 2326 P HA 0.055 4.503 4.420 0.046 0.000 0.276 2326 P C -0.999 176.332 177.300 0.051 0.000 1.253 2326 P CA -0.136 62.988 63.100 0.040 0.000 0.766 2326 P CB 0.691 32.409 31.700 0.031 0.000 0.845 2327 S N 4.339 120.081 115.700 0.070 0.000 2.461 2327 S HA 0.193 4.709 4.470 0.076 0.000 0.216 2327 S C -1.136 173.529 174.600 0.109 0.000 1.201 2327 S CA -0.029 58.214 58.200 0.073 0.000 1.171 2327 S CB 0.952 64.174 63.200 0.036 0.000 1.169 2327 S HN 0.329 8.684 8.310 0.075 0.000 0.456 2328 Y N 7.145 127.445 120.300 -0.000 0.000 2.362 2328 Y HA -0.061 4.489 4.550 -0.000 0.000 0.258 2328 Y C 1.354 177.254 175.900 -0.000 0.000 1.048 2328 Y CA 1.782 59.882 58.100 -0.000 0.000 1.070 2328 Y CB -0.002 38.458 38.460 -0.000 0.000 1.028 2328 Y HN 0.028 8.445 8.280 0.229 0.000 0.475 2329 E N -0.583 119.704 120.200 0.144 0.000 2.118 2329 E HA -0.288 4.015 4.350 -0.078 0.000 0.195 2329 E C 0.987 177.590 176.600 0.004 0.000 0.992 2329 E CA 2.729 59.151 56.400 0.037 0.000 0.804 2329 E CB -0.634 29.145 29.700 0.133 0.000 0.741 2329 E HN 0.216 8.849 8.360 0.456 0.000 0.458 2330 D N -3.356 117.064 120.400 0.033 0.000 2.310 2330 D HA -0.146 4.502 4.640 0.012 0.000 0.212 2330 D C -0.029 176.269 176.300 -0.004 0.000 0.965 2330 D CA 1.446 55.456 54.000 0.017 0.000 0.879 2330 D CB 0.140 40.958 40.800 0.030 0.000 0.921 2330 D HN 0.106 8.503 8.370 0.075 0.017 0.510 2331 C N -2.275 117.011 119.300 -0.022 0.000 2.525 2331 C HA -0.046 4.400 4.460 -0.023 0.000 0.291 2331 C C 1.136 176.089 174.990 -0.061 0.000 1.351 2331 C CA 0.449 59.445 59.018 -0.037 0.000 1.771 2331 C CB 1.963 29.681 27.740 -0.037 0.000 2.177 2331 C HN -0.534 7.515 8.230 -0.026 0.165 0.510 2332 I N -2.404 118.105 120.570 -0.101 0.000 3.752 2332 I HA -0.083 4.031 4.170 -0.092 0.000 0.313 2332 I C -1.199 174.874 176.117 -0.073 0.000 1.304 2332 I CA 0.836 62.069 61.300 -0.111 0.000 1.171 2332 I CB -0.682 37.203 38.000 -0.192 0.000 1.038 2332 I HN -0.506 7.628 8.210 -0.127 0.000 0.427 2333 K N 0.000 120.371 120.400 -0.048 0.000 2.780 2333 K HA 0.000 4.302 4.320 -0.030 0.000 0.191 2333 K CA 0.000 56.269 56.287 -0.030 0.000 0.838 2333 K CB 0.000 32.488 32.500 -0.019 0.000 1.064 2333 K HN 0.000 8.120 8.250 -0.044 0.103 0.543