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 3ilg_1_A DATA FIRST_RESID 1 DATA SEQUENCE GIVEQcCTSI cSLYQLENYC N 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.956 3.960 -0.007 0.000 0.244 1 G C 0.000 174.880 174.900 -0.034 0.000 0.946 1 G CA 0.000 45.105 45.100 0.008 0.000 0.502 2 I N 0.398 120.915 120.570 -0.089 0.000 2.194 2 I HA -0.170 3.996 4.170 -0.007 0.000 0.246 2 I C 2.755 178.767 176.117 -0.175 0.000 1.093 2 I CA 2.041 63.229 61.300 -0.187 0.000 1.355 2 I CB -0.129 37.538 38.000 -0.554 0.000 1.046 2 I HN 0.288 nan 8.210 nan 0.000 0.413 3 V N 0.395 120.198 119.914 -0.185 0.000 2.332 3 V HA -0.289 3.827 4.120 -0.007 0.000 0.248 3 V C 2.442 178.490 176.094 -0.077 0.000 1.055 3 V CA 2.172 64.395 62.300 -0.129 0.000 1.038 3 V CB -0.905 30.851 31.823 -0.113 0.000 0.651 3 V HN 0.416 nan 8.190 nan 0.000 0.450 4 E N -0.064 120.101 120.200 -0.059 0.000 2.028 4 E HA -0.199 4.147 4.350 -0.007 0.000 0.190 4 E C 2.232 178.815 176.600 -0.028 0.000 0.984 4 E CA 1.230 57.609 56.400 -0.035 0.000 0.800 4 E CB -0.494 29.192 29.700 -0.023 0.000 0.758 4 E HN 0.630 nan 8.360 nan 0.000 0.448 5 Q N 0.198 119.982 119.800 -0.027 0.000 2.077 5 Q HA -0.237 4.099 4.340 -0.007 0.000 0.206 5 Q C 1.973 177.963 176.000 -0.017 0.000 0.989 5 Q CA 2.095 57.890 55.803 -0.015 0.000 0.853 5 Q CB -0.285 28.451 28.738 -0.004 0.000 0.907 5 Q HN 0.378 nan 8.270 nan 0.000 0.418 6 c N -0.398 118.184 118.600 -0.030 0.000 2.435 6 c HA -0.113 4.453 4.570 -0.007 0.000 0.279 6 c C 3.002 177.079 174.090 -0.021 0.000 1.321 6 c CA 0.580 56.894 56.329 -0.026 0.000 1.752 6 c CB -1.264 41.221 42.510 -0.042 0.000 1.959 6 c HN 0.754 nan 8.230 nan 0.000 0.500 7 C N 1.218 120.503 119.300 -0.025 0.000 2.505 7 C HA -0.040 4.416 4.460 -0.007 0.000 0.279 7 C C 3.107 178.089 174.990 -0.013 0.000 1.316 7 C CA 1.952 60.958 59.018 -0.020 0.000 1.720 7 C CB -1.340 26.386 27.740 -0.024 0.000 2.050 7 C HN 0.756 nan 8.230 nan 0.000 0.493 8 T N -2.575 111.972 114.554 -0.012 0.000 2.976 8 T HA 0.039 4.385 4.350 -0.007 0.000 0.257 8 T C 1.719 176.416 174.700 -0.004 0.000 1.051 8 T CA 1.735 63.830 62.100 -0.008 0.000 1.141 8 T CB -0.329 68.535 68.868 -0.007 0.000 0.881 8 T HN 0.466 nan 8.240 nan 0.000 0.461 9 S N 0.975 116.673 115.700 -0.003 0.000 2.967 9 S HA 0.675 5.141 4.470 -0.007 0.000 0.167 9 S C -0.169 174.432 174.600 0.002 0.000 0.696 9 S CA 0.137 58.337 58.200 0.001 0.000 0.874 9 S CB -0.082 63.120 63.200 0.004 0.000 0.718 9 S HN 0.803 nan 8.310 nan 0.000 0.634 10 I N -0.343 120.229 120.570 0.005 0.000 2.739 10 I HA 0.545 4.711 4.170 -0.007 0.000 0.295 10 I C -1.292 174.834 176.117 0.014 0.000 1.677 10 I CA -1.329 59.975 61.300 0.008 0.000 0.976 10 I CB 1.220 39.227 38.000 0.011 0.000 1.430 10 I HN 0.670 nan 8.210 nan 0.000 0.525 11 c N 1.378 119.988 118.600 0.016 0.000 3.241 11 c HA 0.956 5.522 4.570 -0.007 0.000 0.312 11 c C 0.111 174.224 174.090 0.038 0.000 1.350 11 c CA -0.068 56.278 56.329 0.029 0.000 1.415 11 c CB 1.130 43.651 42.510 0.018 0.000 1.770 11 c HN 1.200 nan 8.230 nan 0.000 0.466 12 S N 0.621 116.360 115.700 0.064 0.000 2.638 12 S HA 0.601 5.067 4.470 -0.007 0.000 0.298 12 S C 0.605 175.231 174.600 0.043 0.000 1.111 12 S CA -0.853 57.398 58.200 0.085 0.000 1.027 12 S CB 0.931 64.235 63.200 0.174 0.000 1.064 12 S HN 0.840 nan 8.310 nan 0.000 0.525 13 L N 0.027 121.229 121.223 -0.037 0.000 2.191 13 L HA -0.108 4.228 4.340 -0.007 0.000 0.212 13 L C 1.921 178.669 176.870 -0.203 0.000 1.103 13 L CA 1.367 56.110 54.840 -0.162 0.000 0.769 13 L CB -0.727 41.164 42.059 -0.281 0.000 0.908 13 L HN 0.740 nan 8.230 nan 0.000 0.438 14 Y N 0.144 120.463 120.300 0.031 0.000 2.242 14 Y HA -0.233 4.315 4.550 -0.002 0.000 0.291 14 Y C 2.772 178.700 175.900 0.046 0.000 1.137 14 Y CA 1.088 59.206 58.100 0.031 0.000 1.181 14 Y CB -0.474 37.998 38.460 0.021 0.000 0.989 14 Y HN 0.187 nan 8.280 nan 0.000 0.527 15 Q N -0.040 119.872 119.800 0.188 0.000 2.124 15 Q HA -0.164 4.172 4.340 -0.007 0.000 0.202 15 Q C 2.159 178.287 176.000 0.215 0.000 0.977 15 Q CA 1.487 57.392 55.803 0.170 0.000 0.850 15 Q CB -0.325 28.500 28.738 0.145 0.000 0.901 15 Q HN 0.514 nan 8.270 nan 0.000 0.429 16 L N 0.429 121.743 121.223 0.152 0.000 2.201 16 L HA -0.158 4.178 4.340 -0.007 0.000 0.212 16 L C 2.242 179.232 176.870 0.200 0.000 1.105 16 L CA 0.922 55.871 54.840 0.181 0.000 0.775 16 L CB -0.361 41.731 42.059 0.055 0.000 0.913 16 L HN 0.292 nan 8.230 nan 0.000 0.440 17 E N 0.399 120.657 120.200 0.097 0.000 2.268 17 E HA -0.178 4.168 4.350 -0.007 0.000 0.195 17 E C 1.583 178.196 176.600 0.023 0.000 0.995 17 E CA 0.462 56.892 56.400 0.050 0.000 0.836 17 E CB 0.159 29.878 29.700 0.032 0.000 0.763 17 E HN 0.487 nan 8.360 nan 0.000 0.491 18 N N -0.181 118.518 118.700 -0.001 0.000 2.364 18 N HA -0.159 4.577 4.740 -0.007 0.000 0.183 18 N C 0.542 175.754 175.510 -0.498 0.000 1.022 18 N CA 0.969 53.878 53.050 -0.236 0.000 0.883 18 N CB -0.104 38.201 38.487 -0.305 0.000 0.965 18 N HN 0.345 nan 8.380 nan 0.000 0.438 19 Y N -0.144 120.159 120.300 0.005 0.000 2.457 19 Y HA 0.236 4.783 4.550 -0.005 0.000 0.263 19 Y C 0.914 176.814 175.900 -0.001 0.000 1.164 19 Y CA -0.797 57.304 58.100 0.001 0.000 1.274 19 Y CB -0.081 38.379 38.460 -0.001 0.000 1.097 19 Y HN -0.106 nan 8.280 nan 0.000 0.523 20 C N 1.670 120.999 119.300 0.049 0.000 2.657 20 C HA 0.113 4.569 4.460 -0.007 0.000 0.404 20 C C 0.961 175.955 174.990 0.006 0.000 1.291 20 C CA -0.902 58.135 59.018 0.032 0.000 2.218 20 C CB -0.115 27.635 27.740 0.016 0.000 2.687 20 C HN 0.403 nan 8.230 nan 0.000 0.634 21 N N 0.000 118.707 118.700 0.011 0.000 1.763 21 N HA 0.000 4.736 4.740 -0.007 0.000 0.220 21 N CA 0.000 53.052 53.050 0.003 0.000 0.885 21 N CB 0.000 38.492 38.487 0.008 0.000 1.341 21 N HN 0.000 nan 8.380 nan 0.000 0.667