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 3ir0_1_O 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 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.962 174.900 0.104 0.000 0.946 1 G CA 0.000 45.228 45.100 0.214 0.000 0.502 2 I N 0.170 120.627 120.570 -0.188 0.000 2.252 2 I HA -0.081 4.089 4.170 -0.000 0.000 0.245 2 I C 2.505 178.488 176.117 -0.223 0.000 1.102 2 I CA 1.433 62.414 61.300 -0.531 0.000 1.385 2 I CB -0.101 37.404 38.000 -0.825 0.000 1.064 2 I HN 0.237 nan 8.210 nan 0.000 0.414 3 V N 1.174 121.010 119.914 -0.129 0.000 2.237 3 V HA -0.284 3.836 4.120 -0.000 0.000 0.245 3 V C 2.388 178.458 176.094 -0.040 0.000 1.046 3 V CA 2.173 64.429 62.300 -0.073 0.000 1.007 3 V CB -0.824 30.972 31.823 -0.046 0.000 0.638 3 V HN 0.413 nan 8.190 nan 0.000 0.445 4 E N 0.057 120.248 120.200 -0.015 0.000 2.086 4 E HA -0.280 4.070 4.350 -0.000 0.000 0.200 4 E C 2.240 178.850 176.600 0.016 0.000 1.012 4 E CA 1.736 58.141 56.400 0.008 0.000 0.812 4 E CB -0.323 29.393 29.700 0.027 0.000 0.743 4 E HN 0.613 nan 8.360 nan 0.000 0.453 5 Q N -1.624 118.192 119.800 0.026 0.000 2.245 5 Q HA 0.014 4.354 4.340 -0.000 0.000 0.201 5 Q C 1.287 177.300 176.000 0.021 0.000 0.955 5 Q CA 1.180 57.012 55.803 0.048 0.000 0.870 5 Q CB 0.355 29.165 28.738 0.119 0.000 0.945 5 Q HN 0.369 nan 8.270 nan 0.000 0.461 6 c N -2.967 115.623 118.600 -0.017 0.000 3.913 6 c HA 0.138 4.708 4.570 -0.000 0.000 0.535 6 c C 2.313 176.384 174.090 -0.032 0.000 1.470 6 c CA -0.764 55.550 56.329 -0.025 0.000 2.358 6 c CB -0.511 41.967 42.510 -0.053 0.000 3.527 6 c HN 0.600 nan 8.230 nan 0.000 0.611 7 C N 0.721 119.996 119.300 -0.042 0.000 2.512 7 C HA 0.089 4.549 4.460 -0.000 0.000 0.276 7 C C 2.504 177.482 174.990 -0.020 0.000 1.368 7 C CA 1.704 60.702 59.018 -0.034 0.000 1.755 7 C CB -0.995 26.718 27.740 -0.044 0.000 2.008 7 C HN 0.649 nan 8.230 nan 0.000 0.511 8 T N -0.302 114.244 114.554 -0.014 0.000 2.964 8 T HA 0.204 4.554 4.350 -0.000 0.000 0.249 8 T C 0.765 175.465 174.700 -0.000 0.000 1.000 8 T CA 0.898 62.994 62.100 -0.007 0.000 0.992 8 T CB 0.169 69.034 68.868 -0.005 0.000 1.087 8 T HN 0.692 nan 8.240 nan 0.000 0.489 9 S N 1.260 116.962 115.700 0.003 0.000 2.855 9 S HA 0.749 5.219 4.470 -0.000 0.000 0.308 9 S C -0.579 174.026 174.600 0.008 0.000 1.077 9 S CA -1.069 57.135 58.200 0.008 0.000 0.896 9 S CB 0.804 64.012 63.200 0.013 0.000 1.339 9 S HN 0.371 nan 8.310 nan 0.000 0.602 10 I N -0.219 120.359 120.570 0.013 0.000 2.441 10 I HA 0.759 4.929 4.170 -0.000 0.000 0.295 10 I C -0.345 175.788 176.117 0.027 0.000 0.994 10 I CA -1.035 60.274 61.300 0.015 0.000 1.144 10 I CB 0.937 38.944 38.000 0.012 0.000 1.314 10 I HN 0.928 nan 8.210 nan 0.000 0.445 11 c N 2.524 121.143 118.600 0.031 0.000 2.667 11 c HA 0.827 5.397 4.570 -0.000 0.000 0.323 11 c C 0.823 174.946 174.090 0.056 0.000 1.214 11 c CA -0.506 55.855 56.329 0.052 0.000 1.721 11 c CB 1.182 43.731 42.510 0.065 0.000 2.275 11 c HN 0.981 nan 8.230 nan 0.000 0.491 12 S N 1.123 116.874 115.700 0.085 0.000 2.617 12 S HA 0.297 4.767 4.470 -0.000 0.000 0.259 12 S C 0.696 175.327 174.600 0.052 0.000 1.301 12 S CA -0.437 57.822 58.200 0.098 0.000 0.984 12 S CB 0.370 63.691 63.200 0.201 0.000 0.954 12 S HN 1.013 nan 8.310 nan 0.000 0.572 13 L N 0.388 121.590 121.223 -0.035 0.000 2.093 13 L HA 0.035 4.375 4.340 -0.000 0.000 0.208 13 L C 2.050 178.816 176.870 -0.173 0.000 1.085 13 L CA 1.655 56.410 54.840 -0.141 0.000 0.755 13 L CB -1.188 40.718 42.059 -0.255 0.000 0.904 13 L HN 0.788 nan 8.230 nan 0.000 0.435 14 Y N -0.163 120.155 120.300 0.030 0.000 2.139 14 Y HA -0.355 4.195 4.550 -0.000 0.000 0.282 14 Y C 2.728 178.654 175.900 0.044 0.000 1.179 14 Y CA 1.999 60.116 58.100 0.029 0.000 1.161 14 Y CB -0.771 37.700 38.460 0.019 0.000 0.970 14 Y HN 0.332 nan 8.280 nan 0.000 0.511 15 Q N -0.364 119.550 119.800 0.191 0.000 2.079 15 Q HA -0.139 4.201 4.340 -0.000 0.000 0.200 15 Q C 2.284 178.427 176.000 0.238 0.000 0.974 15 Q CA 1.237 57.148 55.803 0.179 0.000 0.840 15 Q CB -0.337 28.502 28.738 0.168 0.000 0.898 15 Q HN 0.487 nan 8.270 nan 0.000 0.430 16 L N 0.648 121.987 121.223 0.194 0.000 2.129 16 L HA -0.257 4.083 4.340 -0.000 0.000 0.212 16 L C 2.091 179.099 176.870 0.230 0.000 1.087 16 L CA 1.211 56.184 54.840 0.223 0.000 0.757 16 L CB -0.330 41.776 42.059 0.078 0.000 0.896 16 L HN 0.316 nan 8.230 nan 0.000 0.434 17 E N 0.034 120.309 120.200 0.124 0.000 2.150 17 E HA -0.206 4.144 4.350 -0.000 0.000 0.193 17 E C 1.764 178.382 176.600 0.031 0.000 0.985 17 E CA 0.953 57.399 56.400 0.077 0.000 0.814 17 E CB -0.157 29.583 29.700 0.066 0.000 0.752 17 E HN 0.594 nan 8.360 nan 0.000 0.466 18 N N -0.265 118.417 118.700 -0.030 0.000 2.242 18 N HA -0.221 4.519 4.740 -0.000 0.000 0.191 18 N C 0.851 176.085 175.510 -0.460 0.000 1.005 18 N CA 1.152 54.028 53.050 -0.289 0.000 0.877 18 N CB -0.111 38.074 38.487 -0.504 0.000 0.983 18 N HN 0.271 nan 8.380 nan 0.000 0.439 19 Y N -0.246 120.062 120.300 0.013 0.000 2.457 19 Y HA 0.261 4.811 4.550 0.000 0.000 0.263 19 Y C 0.751 176.654 175.900 0.006 0.000 1.164 19 Y CA -0.802 57.303 58.100 0.008 0.000 1.274 19 Y CB 0.025 38.488 38.460 0.005 0.000 1.097 19 Y HN -0.007 nan 8.280 nan 0.000 0.523 20 C N 2.036 121.388 119.300 0.086 0.000 2.652 20 C HA 0.124 4.584 4.460 -0.000 0.000 0.412 20 C C 0.933 175.940 174.990 0.028 0.000 1.294 20 C CA -0.951 58.100 59.018 0.054 0.000 2.127 20 C CB -0.322 27.440 27.740 0.036 0.000 2.691 20 C HN 0.398 nan 8.230 nan 0.000 0.615 21 N N 0.000 118.716 118.700 0.027 0.000 1.763 21 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 21 N CA 0.000 53.060 53.050 0.016 0.000 0.885 21 N CB 0.000 38.497 38.487 0.017 0.000 1.341 21 N HN 0.000 nan 8.380 nan 0.000 0.667