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_T 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 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.899 174.900 -0.001 0.000 0.946 1 G CA 0.000 45.121 45.100 0.035 0.000 0.502 2 I N 0.347 120.848 120.570 -0.115 0.000 2.099 2 I HA -0.170 4.000 4.170 -0.000 0.000 0.239 2 I C 2.516 178.540 176.117 -0.154 0.000 1.066 2 I CA 2.053 63.172 61.300 -0.302 0.000 1.324 2 I CB -0.226 37.397 38.000 -0.629 0.000 1.037 2 I HN 0.265 8.475 8.210 -0.000 0.000 0.401 3 V N 1.035 120.879 119.914 -0.117 0.000 2.527 3 V HA -0.303 3.817 4.120 -0.000 0.000 0.255 3 V C 2.276 178.349 176.094 -0.035 0.000 1.081 3 V CA 2.273 64.534 62.300 -0.066 0.000 1.092 3 V CB -1.117 30.674 31.823 -0.054 0.000 0.673 3 V HN 0.521 8.711 8.190 -0.000 0.000 0.470 4 E N -0.895 119.293 120.200 -0.021 0.000 2.216 4 E HA -0.036 4.314 4.350 -0.000 0.000 0.192 4 E C 2.275 178.881 176.600 0.009 0.000 0.973 4 E CA 0.423 56.822 56.400 -0.002 0.000 0.851 4 E CB -0.136 29.569 29.700 0.008 0.000 0.804 4 E HN 0.608 8.968 8.360 -0.000 0.000 0.477 5 Q N -0.817 118.994 119.800 0.018 0.000 2.096 5 Q HA -0.024 4.316 4.340 -0.000 0.000 0.197 5 Q C 1.477 177.493 176.000 0.027 0.000 0.964 5 Q CA 1.309 57.136 55.803 0.040 0.000 0.838 5 Q CB 0.171 28.964 28.738 0.093 0.000 0.906 5 Q HN 0.325 8.595 8.270 -0.000 0.000 0.444 6 c N -1.733 116.866 118.600 -0.001 0.000 2.865 6 c HA 0.167 4.737 4.570 -0.000 0.000 0.280 6 c C 2.337 176.418 174.090 -0.015 0.000 1.255 6 c CA -0.581 55.743 56.329 -0.007 0.000 1.705 6 c CB -0.392 42.102 42.510 -0.028 0.000 2.080 6 c HN 0.678 8.908 8.230 -0.000 0.000 0.591 7 C N 0.727 120.015 119.300 -0.020 0.000 2.553 7 C HA 0.100 4.559 4.460 -0.000 0.000 0.447 7 C C 2.491 177.475 174.990 -0.010 0.000 1.351 7 C CA 1.172 60.179 59.018 -0.018 0.000 2.354 7 C CB -0.907 26.816 27.740 -0.028 0.000 2.905 7 C HN 0.543 8.773 8.230 -0.000 0.000 0.554 8 T N -0.587 113.962 114.554 -0.008 0.000 3.081 8 T HA 0.206 4.556 4.350 -0.000 0.000 0.250 8 T C 0.924 175.625 174.700 0.002 0.000 1.100 8 T CA 0.848 62.946 62.100 -0.003 0.000 1.038 8 T CB 0.056 68.923 68.868 -0.002 0.000 0.962 8 T HN 0.468 8.708 8.240 -0.000 0.000 0.516 9 S N 0.864 116.567 115.700 0.005 0.000 2.702 9 S HA 0.798 5.268 4.470 -0.000 0.000 0.272 9 S C -1.046 173.561 174.600 0.011 0.000 1.068 9 S CA -0.871 57.335 58.200 0.010 0.000 0.964 9 S CB 0.518 63.728 63.200 0.016 0.000 1.307 9 S HN 0.415 8.725 8.310 -0.000 0.000 0.567 10 I N 0.082 120.663 120.570 0.017 0.000 2.865 10 I HA 0.829 4.999 4.170 -0.000 0.000 0.302 10 I C -0.459 175.678 176.117 0.032 0.000 1.140 10 I CA -0.878 60.434 61.300 0.020 0.000 1.021 10 I CB 1.323 39.333 38.000 0.018 0.000 1.233 10 I HN 0.814 9.024 8.210 -0.000 0.000 0.427 11 c N 1.414 120.036 118.600 0.037 0.000 3.285 11 c HA 0.902 5.472 4.570 -0.000 0.000 0.320 11 c C -0.100 174.028 174.090 0.063 0.000 1.411 11 c CA -0.488 55.875 56.329 0.057 0.000 1.429 11 c CB 1.258 43.813 42.510 0.076 0.000 1.812 11 c HN 1.147 9.377 8.230 -0.000 0.000 0.454 12 S N 0.700 116.452 115.700 0.086 0.000 2.541 12 S HA 0.366 4.836 4.470 -0.000 0.000 0.283 12 S C 0.902 175.561 174.600 0.098 0.000 1.196 12 S CA -0.691 57.574 58.200 0.107 0.000 1.062 12 S CB 0.945 64.231 63.200 0.143 0.000 1.009 12 S HN 1.063 9.373 8.310 -0.000 0.000 0.502 13 L N 4.307 125.571 121.223 0.070 0.000 2.189 13 L HA -0.111 4.229 4.340 -0.000 0.000 0.214 13 L C 1.070 177.864 176.870 -0.126 0.000 1.097 13 L CA 2.147 56.965 54.840 -0.038 0.000 0.764 13 L CB -1.018 40.987 42.059 -0.091 0.000 0.900 13 L HN 0.910 9.140 8.230 -0.000 0.000 0.436 14 Y N -0.152 120.163 120.300 0.025 0.000 2.337 14 Y HA -0.174 4.376 4.550 -0.000 0.000 0.293 14 Y C 2.847 178.761 175.900 0.023 0.000 1.123 14 Y CA 1.203 59.314 58.100 0.019 0.000 1.201 14 Y CB -0.171 38.294 38.460 0.008 0.000 1.011 14 Y HN 0.261 8.541 8.280 -0.000 0.000 0.545 15 Q N 0.260 120.160 119.800 0.167 0.000 2.050 15 Q HA -0.183 4.157 4.340 -0.000 0.000 0.202 15 Q C 2.129 178.230 176.000 0.168 0.000 0.980 15 Q CA 1.539 57.421 55.803 0.132 0.000 0.840 15 Q CB -0.339 28.485 28.738 0.144 0.000 0.898 15 Q HN 0.471 8.741 8.270 -0.000 0.000 0.424 16 L N 0.690 122.020 121.223 0.178 0.000 2.151 16 L HA -0.271 4.069 4.340 -0.000 0.000 0.215 16 L C 2.142 179.118 176.870 0.178 0.000 1.084 16 L CA 1.291 56.261 54.840 0.216 0.000 0.764 16 L CB -0.356 41.755 42.059 0.088 0.000 0.891 16 L HN 0.317 8.547 8.230 -0.000 0.000 0.435 17 E N -0.222 120.020 120.200 0.070 0.000 2.347 17 E HA -0.164 4.186 4.350 -0.000 0.000 0.196 17 E C 1.718 178.312 176.600 -0.010 0.000 1.008 17 E CA 0.404 56.821 56.400 0.029 0.000 0.852 17 E CB -0.120 29.580 29.700 -0.000 0.000 0.783 17 E HN 0.609 8.969 8.360 -0.000 0.000 0.505 18 N N -0.253 118.394 118.700 -0.088 0.000 2.133 18 N HA -0.221 4.519 4.740 -0.000 0.000 0.193 18 N C 0.646 175.917 175.510 -0.398 0.000 1.012 18 N CA 1.277 54.117 53.050 -0.350 0.000 0.871 18 N CB -0.067 37.967 38.487 -0.756 0.000 1.011 18 N HN 0.242 8.622 8.380 -0.000 0.000 0.435 19 Y N -0.609 119.695 120.300 0.007 0.000 2.584 19 Y HA 0.318 4.868 4.550 0.000 0.000 0.254 19 Y C 0.344 176.244 175.900 -0.001 0.000 1.177 19 Y CA -0.860 57.242 58.100 0.003 0.000 1.216 19 Y CB 0.089 38.550 38.460 0.001 0.000 1.172 19 Y HN -0.011 8.269 8.280 -0.000 0.000 0.529 20 C N 1.454 120.810 119.300 0.093 0.000 2.459 20 C HA 0.256 4.716 4.460 -0.000 0.000 0.374 20 C C 0.926 175.937 174.990 0.035 0.000 1.241 20 C CA -0.898 58.154 59.018 0.057 0.000 2.352 20 C CB 0.088 27.848 27.740 0.033 0.000 2.490 20 C HN 0.387 8.617 8.230 -0.000 0.000 0.583 21 N N 0.000 118.718 118.700 0.029 0.000 1.763 21 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 21 N CA 0.000 53.063 53.050 0.022 0.000 0.885 21 N CB 0.000 38.498 38.487 0.019 0.000 1.341 21 N HN 0.000 8.380 8.380 -0.000 0.000 0.667