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_I 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 0.000 174.876 174.900 -0.040 0.000 0.946 1 G CA 0.000 45.105 45.100 0.008 0.000 0.502 2 I N 0.914 121.422 120.570 -0.104 0.000 2.208 2 I HA -0.096 4.074 4.170 -0.000 0.000 0.245 2 I C 2.856 178.869 176.117 -0.174 0.000 1.097 2 I CA 1.863 63.042 61.300 -0.202 0.000 1.363 2 I CB -0.269 37.396 38.000 -0.558 0.000 1.051 2 I HN 0.243 nan 8.210 nan 0.000 0.413 3 V N 0.556 120.366 119.914 -0.174 0.000 2.255 3 V HA -0.312 3.808 4.120 -0.000 0.000 0.247 3 V C 2.476 178.526 176.094 -0.073 0.000 1.051 3 V CA 2.253 64.482 62.300 -0.119 0.000 1.018 3 V CB -0.921 30.845 31.823 -0.095 0.000 0.641 3 V HN 0.405 nan 8.190 nan 0.000 0.445 4 E N -0.087 120.080 120.200 -0.054 0.000 2.028 4 E HA -0.217 4.133 4.350 -0.000 0.000 0.191 4 E C 2.250 178.832 176.600 -0.029 0.000 0.988 4 E CA 1.401 57.781 56.400 -0.033 0.000 0.799 4 E CB -0.494 29.193 29.700 -0.021 0.000 0.755 4 E HN 0.642 nan 8.360 nan 0.000 0.447 5 Q N 0.245 120.028 119.800 -0.028 0.000 2.077 5 Q HA -0.231 4.109 4.340 -0.000 0.000 0.206 5 Q C 2.007 177.994 176.000 -0.022 0.000 0.989 5 Q CA 2.061 57.852 55.803 -0.019 0.000 0.853 5 Q CB -0.345 28.387 28.738 -0.010 0.000 0.907 5 Q HN 0.375 nan 8.270 nan 0.000 0.418 6 c N -0.271 118.306 118.600 -0.037 0.000 2.409 6 c HA -0.131 4.438 4.570 -0.000 0.000 0.284 6 c C 2.894 176.968 174.090 -0.028 0.000 1.354 6 c CA 0.742 57.049 56.329 -0.035 0.000 1.787 6 c CB -1.323 41.154 42.510 -0.055 0.000 1.900 6 c HN 0.739 nan 8.230 nan 0.000 0.520 7 C N 0.623 119.906 119.300 -0.027 0.000 2.487 7 C HA 0.024 4.484 4.460 -0.000 0.000 0.311 7 C C 3.053 178.034 174.990 -0.015 0.000 1.367 7 C CA 1.421 60.426 59.018 -0.022 0.000 1.865 7 C CB -1.249 26.477 27.740 -0.024 0.000 2.277 7 C HN 0.702 nan 8.230 nan 0.000 0.521 8 T N -2.008 112.538 114.554 -0.014 0.000 2.904 8 T HA -0.012 4.338 4.350 -0.000 0.000 0.267 8 T C 1.736 176.432 174.700 -0.006 0.000 1.059 8 T CA 2.034 64.129 62.100 -0.009 0.000 1.137 8 T CB -0.255 68.609 68.868 -0.008 0.000 0.879 8 T HN 0.443 nan 8.240 nan 0.000 0.467 9 S N 0.717 116.413 115.700 -0.006 0.000 3.037 9 S HA 0.677 5.147 4.470 -0.000 0.000 0.173 9 S C 0.025 174.625 174.600 -0.001 0.000 0.681 9 S CA 0.195 58.394 58.200 -0.003 0.000 0.807 9 S CB 0.012 63.212 63.200 0.000 0.000 0.789 9 S HN 0.766 nan 8.310 nan 0.000 0.637 10 I N -0.862 119.708 120.570 -0.000 0.000 2.604 10 I HA 0.511 4.681 4.170 -0.000 0.000 0.306 10 I C -1.353 174.766 176.117 0.004 0.000 1.912 10 I CA -1.429 59.871 61.300 0.001 0.000 0.927 10 I CB 1.243 39.247 38.000 0.006 0.000 1.473 10 I HN 0.573 nan 8.210 nan 0.000 0.634 11 c N 0.733 119.336 118.600 0.005 0.000 3.323 11 c HA 0.962 5.532 4.570 -0.000 0.000 0.324 11 c C 0.036 174.141 174.090 0.026 0.000 1.428 11 c CA -0.072 56.266 56.329 0.014 0.000 1.368 11 c CB 1.123 43.633 42.510 0.000 0.000 1.731 11 c HN 1.244 nan 8.230 nan 0.000 0.455 12 S N 0.441 116.171 115.700 0.050 0.000 2.593 12 S HA 0.590 5.060 4.470 -0.000 0.000 0.297 12 S C 0.708 175.322 174.600 0.024 0.000 1.112 12 S CA -0.844 57.394 58.200 0.064 0.000 1.043 12 S CB 0.927 64.218 63.200 0.153 0.000 1.054 12 S HN 0.841 nan 8.310 nan 0.000 0.516 13 L N 0.125 121.312 121.223 -0.060 0.000 2.042 13 L HA -0.153 4.187 4.340 -0.000 0.000 0.210 13 L C 2.129 178.912 176.870 -0.144 0.000 1.076 13 L CA 1.636 56.389 54.840 -0.146 0.000 0.749 13 L CB -0.928 40.974 42.059 -0.261 0.000 0.893 13 L HN 0.727 nan 8.230 nan 0.000 0.432 14 Y N 0.509 120.827 120.300 0.029 0.000 2.181 14 Y HA -0.322 4.228 4.550 0.000 0.000 0.284 14 Y C 2.816 178.746 175.900 0.051 0.000 1.179 14 Y CA 1.455 59.575 58.100 0.033 0.000 1.179 14 Y CB -0.680 37.794 38.460 0.024 0.000 0.973 14 Y HN 0.274 nan 8.280 nan 0.000 0.519 15 Q N -0.576 119.341 119.800 0.195 0.000 2.172 15 Q HA -0.094 4.246 4.340 -0.000 0.000 0.200 15 Q C 2.051 178.179 176.000 0.214 0.000 0.964 15 Q CA 1.037 56.944 55.803 0.174 0.000 0.855 15 Q CB -0.161 28.655 28.738 0.130 0.000 0.918 15 Q HN 0.502 nan 8.270 nan 0.000 0.444 16 L N 0.233 121.543 121.223 0.146 0.000 2.395 16 L HA -0.062 4.278 4.340 -0.000 0.000 0.218 16 L C 1.862 178.853 176.870 0.203 0.000 1.130 16 L CA 0.512 55.450 54.840 0.162 0.000 0.826 16 L CB -0.230 41.854 42.059 0.040 0.000 0.941 16 L HN 0.226 nan 8.230 nan 0.000 0.451 17 E N 0.605 120.887 120.200 0.137 0.000 2.204 17 E HA -0.182 4.168 4.350 -0.000 0.000 0.195 17 E C 1.562 178.210 176.600 0.080 0.000 0.990 17 E CA 0.634 57.093 56.400 0.099 0.000 0.821 17 E CB -0.042 29.712 29.700 0.091 0.000 0.750 17 E HN 0.544 nan 8.360 nan 0.000 0.477 18 N N -0.100 118.653 118.700 0.088 0.000 2.513 18 N HA -0.164 4.576 4.740 -0.000 0.000 0.187 18 N C 0.653 175.913 175.510 -0.416 0.000 1.056 18 N CA 0.912 53.874 53.050 -0.146 0.000 0.907 18 N CB 0.041 38.409 38.487 -0.199 0.000 0.954 18 N HN 0.299 nan 8.380 nan 0.000 0.445 19 Y N -0.068 120.239 120.300 0.011 0.000 2.458 19 Y HA 0.203 4.753 4.550 -0.000 0.000 0.256 19 Y C 0.986 176.888 175.900 0.004 0.000 1.159 19 Y CA -0.614 57.490 58.100 0.007 0.000 1.261 19 Y CB 0.195 38.658 38.460 0.005 0.000 1.119 19 Y HN -0.047 nan 8.280 nan 0.000 0.524 20 C N 1.095 120.433 119.300 0.062 0.000 2.534 20 C HA 0.223 4.682 4.460 -0.000 0.000 0.385 20 C C 1.005 176.003 174.990 0.014 0.000 1.264 20 C CA -0.999 58.045 59.018 0.044 0.000 2.342 20 C CB 0.015 27.774 27.740 0.033 0.000 2.564 20 C HN 0.395 nan 8.230 nan 0.000 0.603 21 N N 0.000 118.711 118.700 0.018 0.000 1.763 21 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 21 N CA 0.000 53.055 53.050 0.008 0.000 0.885 21 N CB 0.000 38.495 38.487 0.013 0.000 1.341 21 N HN 0.000 nan 8.380 nan 0.000 0.667