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 1os3_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 3.960 3.960 -0.000 0.000 0.244 1 G HA3 0.000 3.956 3.960 -0.007 0.000 0.244 1 G C 0.000 174.914 174.900 0.023 0.000 0.946 1 G CA 0.000 45.133 45.100 0.054 0.000 0.502 2 I N 0.291 120.785 120.570 -0.127 0.000 2.264 2 I HA -0.145 4.021 4.170 -0.007 0.000 0.248 2 I C 2.374 178.391 176.117 -0.167 0.000 1.111 2 I CA 1.535 62.628 61.300 -0.346 0.000 1.382 2 I CB -0.018 37.449 38.000 -0.889 0.000 1.060 2 I HN 0.269 8.479 8.210 -0.000 0.000 0.418 3 V N 2.065 121.905 119.914 -0.123 0.000 2.343 3 V HA -0.230 3.885 4.120 -0.007 0.000 0.247 3 V C 2.509 178.581 176.094 -0.036 0.000 1.051 3 V CA 2.118 64.373 62.300 -0.074 0.000 1.036 3 V CB -0.915 30.873 31.823 -0.058 0.000 0.654 3 V HN 0.550 8.740 8.190 -0.000 0.000 0.451 4 E N 0.548 120.737 120.200 -0.018 0.000 2.208 4 E HA -0.169 4.177 4.350 -0.007 0.000 0.193 4 E C 2.186 178.793 176.600 0.013 0.000 0.988 4 E CA 1.494 57.895 56.400 0.001 0.000 0.828 4 E CB -0.610 29.096 29.700 0.010 0.000 0.763 4 E HN 0.714 9.074 8.360 -0.000 0.000 0.478 5 Q N 0.749 120.563 119.800 0.023 0.000 2.163 5 Q HA 0.087 4.423 4.340 -0.007 0.000 0.198 5 Q C 2.275 178.296 176.000 0.034 0.000 0.954 5 Q CA 1.402 57.232 55.803 0.046 0.000 0.851 5 Q CB -0.658 28.139 28.738 0.098 0.000 0.928 5 Q HN 0.412 8.682 8.270 -0.000 0.000 0.459 6 c N -1.952 116.654 118.600 0.010 0.000 2.820 6 c HA 0.224 4.790 4.570 -0.007 0.000 0.323 6 c C 2.730 176.815 174.090 -0.009 0.000 1.279 6 c CA 0.041 56.371 56.329 0.002 0.000 1.790 6 c CB -0.310 42.192 42.510 -0.014 0.000 2.328 6 c HN 0.875 9.105 8.230 -0.000 0.000 0.579 7 C N 0.383 119.671 119.300 -0.019 0.000 2.543 7 C HA 0.042 4.498 4.460 -0.007 0.000 0.289 7 C C 2.864 177.849 174.990 -0.009 0.000 1.368 7 C CA 1.562 60.569 59.018 -0.018 0.000 1.778 7 C CB -1.099 26.624 27.740 -0.028 0.000 2.155 7 C HN 0.570 8.800 8.230 -0.000 0.000 0.529 8 T N 0.406 114.955 114.554 -0.008 0.000 2.614 8 T HA -0.054 4.292 4.350 -0.007 0.000 0.263 8 T C 1.183 175.884 174.700 0.002 0.000 1.055 8 T CA 1.767 63.865 62.100 -0.002 0.000 1.162 8 T CB -0.417 68.451 68.868 -0.001 0.000 0.863 8 T HN 0.596 8.836 8.240 -0.000 0.000 0.414 9 S N -0.100 115.604 115.700 0.007 0.000 2.623 9 S HA 0.613 5.078 4.470 -0.007 0.000 0.278 9 S C -0.146 174.461 174.600 0.012 0.000 1.148 9 S CA -0.970 57.236 58.200 0.011 0.000 1.028 9 S CB 0.068 63.279 63.200 0.018 0.000 1.145 9 S HN 0.398 8.708 8.310 -0.000 0.000 0.523 10 I N -0.399 120.182 120.570 0.017 0.000 2.797 10 I HA 0.822 4.988 4.170 -0.007 0.000 0.307 10 I C -0.531 175.604 176.117 0.030 0.000 1.033 10 I CA -1.048 60.263 61.300 0.019 0.000 1.071 10 I CB 1.479 39.489 38.000 0.017 0.000 1.255 10 I HN 0.813 9.023 8.210 -0.000 0.000 0.445 11 c N 1.680 120.301 118.600 0.035 0.000 3.241 11 c HA 0.796 5.361 4.570 -0.007 0.000 0.312 11 c C -0.168 173.954 174.090 0.053 0.000 1.350 11 c CA -0.525 55.836 56.329 0.053 0.000 1.415 11 c CB 1.247 43.798 42.510 0.069 0.000 1.770 11 c HN 0.996 9.226 8.230 -0.000 0.000 0.466 12 S N -0.067 115.677 115.700 0.074 0.000 2.651 12 S HA 0.556 5.022 4.470 -0.007 0.000 0.291 12 S C 0.994 175.627 174.600 0.056 0.000 1.141 12 S CA -0.833 57.412 58.200 0.074 0.000 1.027 12 S CB 0.778 64.057 63.200 0.133 0.000 1.043 12 S HN 0.814 9.124 8.310 -0.000 0.000 0.530 13 L N 2.315 123.525 121.223 -0.022 0.000 2.187 13 L HA -0.136 4.200 4.340 -0.007 0.000 0.213 13 L C 1.612 178.424 176.870 -0.096 0.000 1.100 13 L CA 1.453 56.237 54.840 -0.093 0.000 0.765 13 L CB -0.610 41.330 42.059 -0.199 0.000 0.904 13 L HN 0.756 8.986 8.230 -0.000 0.000 0.437 14 Y N 0.185 120.499 120.300 0.024 0.000 2.293 14 Y HA -0.232 4.317 4.550 -0.002 0.000 0.291 14 Y C 2.746 178.656 175.900 0.017 0.000 1.137 14 Y CA 1.140 59.249 58.100 0.015 0.000 1.202 14 Y CB -0.369 38.096 38.460 0.008 0.000 0.990 14 Y HN 0.229 8.509 8.280 -0.000 0.000 0.537 15 Q N -0.505 119.401 119.800 0.176 0.000 2.230 15 Q HA -0.100 4.235 4.340 -0.007 0.000 0.202 15 Q C 2.117 178.208 176.000 0.152 0.000 0.963 15 Q CA 0.827 56.708 55.803 0.130 0.000 0.866 15 Q CB -0.129 28.690 28.738 0.135 0.000 0.931 15 Q HN 0.497 8.767 8.270 -0.000 0.000 0.452 16 L N 0.576 121.894 121.223 0.158 0.000 2.141 16 L HA -0.159 4.177 4.340 -0.007 0.000 0.209 16 L C 1.989 178.961 176.870 0.169 0.000 1.094 16 L CA 0.924 55.895 54.840 0.218 0.000 0.763 16 L CB -0.289 41.835 42.059 0.108 0.000 0.908 16 L HN 0.257 8.487 8.230 -0.000 0.000 0.437 17 E N 0.317 120.564 120.200 0.079 0.000 2.267 17 E HA -0.214 4.132 4.350 -0.007 0.000 0.197 17 E C 1.572 178.160 176.600 -0.019 0.000 0.998 17 E CA 0.959 57.384 56.400 0.043 0.000 0.830 17 E CB -0.279 29.457 29.700 0.060 0.000 0.751 17 E HN 0.653 9.013 8.360 -0.000 0.000 0.491 18 N N -0.226 118.405 118.700 -0.115 0.000 2.364 18 N HA -0.153 4.583 4.740 -0.007 0.000 0.183 18 N C 0.712 175.930 175.510 -0.486 0.000 1.022 18 N CA 0.688 53.533 53.050 -0.340 0.000 0.883 18 N CB 0.002 38.169 38.487 -0.534 0.000 0.965 18 N HN 0.212 8.592 8.380 -0.000 0.000 0.438 19 Y N 0.065 120.374 120.300 0.015 0.000 2.468 19 Y HA 0.256 4.803 4.550 -0.005 0.000 0.268 19 Y C 0.670 176.574 175.900 0.007 0.000 1.177 19 Y CA -0.894 57.212 58.100 0.009 0.000 1.265 19 Y CB -0.238 38.226 38.460 0.007 0.000 1.103 19 Y HN 0.005 8.285 8.280 -0.000 0.000 0.522 20 C N 1.575 120.920 119.300 0.076 0.000 2.595 20 C HA 0.190 4.646 4.460 -0.007 0.000 0.384 20 C C 0.844 175.855 174.990 0.036 0.000 1.289 20 C CA -0.845 58.206 59.018 0.055 0.000 2.372 20 C CB 0.026 27.786 27.740 0.033 0.000 2.593 20 C HN 0.396 8.626 8.230 -0.000 0.000 0.639 21 N N 0.000 118.719 118.700 0.032 0.000 1.763 21 N HA 0.000 4.736 4.740 -0.007 0.000 0.220 21 N CA 0.000 53.064 53.050 0.023 0.000 0.885 21 N CB 0.000 38.501 38.487 0.023 0.000 1.341 21 N HN 0.000 8.380 8.380 -0.000 0.000 0.667