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 1os4_1_C 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 -0.001 0.000 0.244 1 G C 0.000 174.929 174.900 0.048 0.000 0.946 1 G CA 0.000 45.148 45.100 0.081 0.000 0.502 2 I N 0.789 121.315 120.570 -0.074 0.000 2.179 2 I HA -0.103 4.067 4.170 -0.001 0.000 0.242 2 I C 2.614 178.635 176.117 -0.161 0.000 1.088 2 I CA 1.922 63.031 61.300 -0.318 0.000 1.357 2 I CB -0.198 37.411 38.000 -0.651 0.000 1.051 2 I HN 0.313 nan 8.210 nan 0.000 0.409 3 V N 0.549 120.397 119.914 -0.109 0.000 2.343 3 V HA -0.237 3.882 4.120 -0.001 0.000 0.247 3 V C 1.707 177.780 176.094 -0.035 0.000 1.051 3 V CA 1.795 64.055 62.300 -0.067 0.000 1.036 3 V CB -1.014 30.780 31.823 -0.048 0.000 0.654 3 V HN 0.410 nan 8.190 nan 0.000 0.451 4 E N -0.227 119.963 120.200 -0.018 0.000 2.352 4 E HA 0.003 4.353 4.350 -0.001 0.000 0.197 4 E C 1.292 177.898 176.600 0.010 0.000 1.224 4 E CA 0.255 56.655 56.400 0.001 0.000 1.118 4 E CB -0.121 29.586 29.700 0.011 0.000 1.198 4 E HN 0.679 nan 8.360 nan 0.000 0.454 5 Q N -2.343 117.457 119.800 0.001 0.000 2.486 5 Q HA 0.134 4.473 4.340 -0.001 0.000 0.204 5 Q C 1.206 177.209 176.000 0.004 0.000 0.736 5 Q CA 0.259 56.072 55.803 0.016 0.000 0.933 5 Q CB 0.328 29.094 28.738 0.046 0.000 1.308 5 Q HN 0.360 nan 8.270 nan 0.000 0.469 6 c N -0.368 118.220 118.600 -0.021 0.000 2.700 6 c HA 0.197 4.766 4.570 -0.001 0.000 0.297 6 c C 2.469 176.544 174.090 -0.025 0.000 1.293 6 c CA -0.239 56.076 56.329 -0.023 0.000 1.756 6 c CB -0.322 42.160 42.510 -0.046 0.000 2.210 6 c HN 0.717 nan 8.230 nan 0.000 0.553 7 C N 0.794 120.076 119.300 -0.030 0.000 2.684 7 C HA 0.005 4.465 4.460 -0.001 0.000 0.283 7 C C 2.928 177.909 174.990 -0.015 0.000 1.346 7 C CA 1.774 60.777 59.018 -0.025 0.000 1.707 7 C CB -1.116 26.605 27.740 -0.032 0.000 2.137 7 C HN 0.568 nan 8.230 nan 0.000 0.544 8 T N 0.285 114.832 114.554 -0.013 0.000 2.701 8 T HA -0.053 4.296 4.350 -0.001 0.000 0.263 8 T C 1.309 176.007 174.700 -0.003 0.000 1.040 8 T CA 1.720 63.816 62.100 -0.007 0.000 1.147 8 T CB -0.362 68.503 68.868 -0.005 0.000 0.865 8 T HN 0.623 nan 8.240 nan 0.000 0.426 9 S N -0.125 115.575 115.700 -0.001 0.000 2.414 9 S HA 0.649 5.118 4.470 -0.001 0.000 0.267 9 S C -0.254 174.348 174.600 0.003 0.000 1.165 9 S CA -0.830 57.372 58.200 0.004 0.000 1.028 9 S CB 0.057 63.263 63.200 0.009 0.000 1.154 9 S HN 0.413 nan 8.310 nan 0.000 0.472 10 I N -0.648 119.928 120.570 0.009 0.000 2.969 10 I HA 0.801 4.971 4.170 -0.001 0.000 0.307 10 I C -0.734 175.395 176.117 0.019 0.000 1.149 10 I CA -1.136 60.170 61.300 0.010 0.000 1.008 10 I CB 1.615 39.621 38.000 0.010 0.000 1.232 10 I HN 0.861 nan 8.210 nan 0.000 0.435 11 c N 1.447 120.059 118.600 0.021 0.000 3.291 11 c HA 0.899 5.469 4.570 -0.001 0.000 0.316 11 c C -0.014 174.099 174.090 0.039 0.000 1.391 11 c CA -0.132 56.220 56.329 0.037 0.000 1.394 11 c CB 1.252 43.788 42.510 0.043 0.000 1.744 11 c HN 1.129 nan 8.230 nan 0.000 0.461 12 S N 0.570 116.308 115.700 0.063 0.000 2.681 12 S HA 0.592 5.062 4.470 -0.001 0.000 0.299 12 S C 0.717 175.347 174.600 0.049 0.000 1.113 12 S CA -0.830 57.408 58.200 0.062 0.000 1.013 12 S CB 0.946 64.217 63.200 0.118 0.000 1.076 12 S HN 0.890 nan 8.310 nan 0.000 0.534 13 L N 0.011 121.221 121.223 -0.022 0.000 2.079 13 L HA -0.143 4.197 4.340 -0.001 0.000 0.210 13 L C 2.159 179.004 176.870 -0.041 0.000 1.081 13 L CA 1.612 56.408 54.840 -0.073 0.000 0.752 13 L CB -0.801 41.151 42.059 -0.179 0.000 0.896 13 L HN 0.772 nan 8.230 nan 0.000 0.433 14 Y N -0.069 120.250 120.300 0.030 0.000 2.207 14 Y HA -0.327 4.223 4.550 -0.000 0.000 0.287 14 Y C 2.928 178.853 175.900 0.042 0.000 1.156 14 Y CA 1.425 59.543 58.100 0.029 0.000 1.182 14 Y CB -0.123 38.349 38.460 0.020 0.000 0.979 14 Y HN 0.241 nan 8.280 nan 0.000 0.521 15 Q N 0.281 120.208 119.800 0.212 0.000 2.119 15 Q HA -0.164 4.175 4.340 -0.001 0.000 0.201 15 Q C 2.010 178.139 176.000 0.215 0.000 0.972 15 Q CA 1.015 56.923 55.803 0.175 0.000 0.847 15 Q CB -0.145 28.684 28.738 0.151 0.000 0.903 15 Q HN 0.536 nan 8.270 nan 0.000 0.433 16 L N 0.472 121.805 121.223 0.183 0.000 2.353 16 L HA -0.146 4.194 4.340 -0.001 0.000 0.220 16 L C 2.167 179.172 176.870 0.225 0.000 1.133 16 L CA 0.865 55.836 54.840 0.218 0.000 0.798 16 L CB -0.345 41.768 42.059 0.090 0.000 0.922 16 L HN 0.350 nan 8.230 nan 0.000 0.445 17 E N 0.731 121.019 120.200 0.147 0.000 2.338 17 E HA -0.195 4.155 4.350 -0.001 0.000 0.197 17 E C 1.546 178.178 176.600 0.054 0.000 1.007 17 E CA 0.720 57.181 56.400 0.101 0.000 0.849 17 E CB 0.050 29.816 29.700 0.109 0.000 0.774 17 E HN 0.592 nan 8.360 nan 0.000 0.506 18 N N -0.936 117.769 118.700 0.008 0.000 2.459 18 N HA -0.112 4.627 4.740 -0.001 0.000 0.181 18 N C 0.174 175.431 175.510 -0.422 0.000 1.046 18 N CA 0.433 53.347 53.050 -0.227 0.000 0.904 18 N CB 0.162 38.432 38.487 -0.363 0.000 0.964 18 N HN 0.231 nan 8.380 nan 0.000 0.444 19 Y N -0.324 119.986 120.300 0.016 0.000 2.607 19 Y HA 0.300 4.849 4.550 -0.001 0.000 0.266 19 Y C 0.325 176.231 175.900 0.009 0.000 1.178 19 Y CA -0.875 57.232 58.100 0.011 0.000 1.226 19 Y CB -0.000 38.465 38.460 0.009 0.000 1.144 19 Y HN 0.010 nan 8.280 nan 0.000 0.528 20 C N 0.973 120.323 119.300 0.084 0.000 2.335 20 C HA 0.408 4.868 4.460 -0.001 0.000 0.363 20 C C 0.468 175.476 174.990 0.030 0.000 1.198 20 C CA -0.796 58.258 59.018 0.060 0.000 2.279 20 C CB 0.706 28.474 27.740 0.047 0.000 2.334 20 C HN 0.398 nan 8.230 nan 0.000 0.559 21 N N 0.000 118.716 118.700 0.026 0.000 1.763 21 N HA 0.000 4.740 4.740 -0.001 0.000 0.220 21 N CA 0.000 53.059 53.050 0.015 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