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_X 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 0.000 174.893 174.900 -0.011 0.000 0.946 1 G CA 0.000 45.109 45.100 0.015 0.000 0.502 2 I N 0.387 120.916 120.570 -0.068 0.000 2.118 2 I HA -0.196 3.974 4.170 -0.000 0.000 0.241 2 I C 2.502 178.548 176.117 -0.117 0.000 1.070 2 I CA 1.937 63.123 61.300 -0.189 0.000 1.327 2 I CB -0.081 37.627 38.000 -0.488 0.000 1.034 2 I HN 0.243 nan 8.210 nan 0.000 0.405 3 V N 0.781 120.640 119.914 -0.092 0.000 3.099 3 V HA -0.242 3.878 4.120 -0.000 0.000 0.269 3 V C 1.727 177.801 176.094 -0.034 0.000 1.150 3 V CA 1.759 64.024 62.300 -0.058 0.000 1.165 3 V CB -1.057 30.739 31.823 -0.045 0.000 0.756 3 V HN 0.493 nan 8.190 nan 0.000 0.527 4 E N -1.271 118.915 120.200 -0.025 0.000 2.490 4 E HA 0.102 4.452 4.350 -0.000 0.000 0.209 4 E C 1.886 178.485 176.600 -0.001 0.000 0.971 4 E CA 0.075 56.470 56.400 -0.008 0.000 0.988 4 E CB 0.407 30.108 29.700 0.000 0.000 1.029 4 E HN 0.519 nan 8.360 nan 0.000 0.496 5 Q N -1.523 118.276 119.800 -0.003 0.000 2.140 5 Q HA 0.204 4.544 4.340 -0.000 0.000 0.227 5 Q C 0.394 176.402 176.000 0.014 0.000 0.798 5 Q CA 0.171 55.984 55.803 0.017 0.000 0.987 5 Q CB 0.899 29.666 28.738 0.047 0.000 1.161 5 Q HN 0.266 nan 8.270 nan 0.000 0.480 6 c N -1.663 116.926 118.600 -0.018 0.000 3.882 6 c HA 0.232 4.801 4.570 -0.000 0.000 0.340 6 c C 1.841 175.916 174.090 -0.025 0.000 1.563 6 c CA -0.451 55.867 56.329 -0.018 0.000 1.870 6 c CB -0.191 42.295 42.510 -0.041 0.000 2.795 6 c HN 0.672 nan 8.230 nan 0.000 0.692 7 C N 1.079 120.360 119.300 -0.031 0.000 2.689 7 C HA 0.154 4.614 4.460 -0.000 0.000 0.336 7 C C 2.359 177.339 174.990 -0.017 0.000 1.304 7 C CA 1.454 60.455 59.018 -0.028 0.000 1.860 7 C CB -0.909 26.807 27.740 -0.040 0.000 2.405 7 C HN 0.660 nan 8.230 nan 0.000 0.557 8 T N -1.716 112.831 114.554 -0.012 0.000 2.966 8 T HA 0.273 4.623 4.350 -0.000 0.000 0.254 8 T C 0.435 175.135 174.700 0.001 0.000 0.961 8 T CA 0.725 62.822 62.100 -0.006 0.000 0.915 8 T CB -0.195 68.669 68.868 -0.006 0.000 1.186 8 T HN 0.578 nan 8.240 nan 0.000 0.505 9 S N 2.624 118.326 115.700 0.004 0.000 2.542 9 S HA 0.732 5.202 4.470 -0.000 0.000 0.293 9 S C -0.144 174.463 174.600 0.012 0.000 1.089 9 S CA -1.131 57.075 58.200 0.010 0.000 0.961 9 S CB 1.807 65.016 63.200 0.015 0.000 1.062 9 S HN 0.553 nan 8.310 nan 0.000 0.483 10 I N 1.360 121.939 120.570 0.014 0.000 2.638 10 I HA 0.629 4.799 4.170 -0.000 0.000 0.286 10 I C -0.006 176.128 176.117 0.029 0.000 1.088 10 I CA -0.524 60.786 61.300 0.017 0.000 1.397 10 I CB 0.140 38.149 38.000 0.015 0.000 1.414 10 I HN 1.082 nan 8.210 nan 0.000 0.566 11 c N 4.112 122.732 118.600 0.034 0.000 2.971 11 c HA 0.818 5.388 4.570 -0.000 0.000 0.310 11 c C 0.520 174.645 174.090 0.058 0.000 1.285 11 c CA -0.303 56.058 56.329 0.054 0.000 1.593 11 c CB 1.079 43.630 42.510 0.068 0.000 2.076 11 c HN 1.039 nan 8.230 nan 0.000 0.472 12 S N 1.489 117.240 115.700 0.085 0.000 2.632 12 S HA 0.326 4.796 4.470 -0.000 0.000 0.271 12 S C 0.868 175.511 174.600 0.072 0.000 1.260 12 S CA -0.665 57.598 58.200 0.104 0.000 1.010 12 S CB 0.735 64.049 63.200 0.190 0.000 0.965 12 S HN 1.001 nan 8.310 nan 0.000 0.534 13 L N 1.189 122.405 121.223 -0.011 0.000 2.127 13 L HA -0.125 4.215 4.340 -0.000 0.000 0.211 13 L C 1.844 178.614 176.870 -0.166 0.000 1.089 13 L CA 1.892 56.652 54.840 -0.134 0.000 0.757 13 L CB -0.741 41.155 42.059 -0.271 0.000 0.899 13 L HN 0.866 nan 8.230 nan 0.000 0.434 14 Y N -0.237 120.079 120.300 0.028 0.000 2.274 14 Y HA -0.290 4.260 4.550 -0.000 0.000 0.290 14 Y C 2.809 178.727 175.900 0.030 0.000 1.145 14 Y CA 1.613 59.726 58.100 0.023 0.000 1.203 14 Y CB -0.436 38.032 38.460 0.013 0.000 0.984 14 Y HN 0.322 nan 8.280 nan 0.000 0.533 15 Q N 0.163 120.072 119.800 0.182 0.000 2.096 15 Q HA -0.120 4.220 4.340 -0.000 0.000 0.197 15 Q C 2.137 178.256 176.000 0.198 0.000 0.964 15 Q CA 0.879 56.772 55.803 0.150 0.000 0.838 15 Q CB -0.233 28.591 28.738 0.143 0.000 0.906 15 Q HN 0.501 nan 8.270 nan 0.000 0.444 16 L N 0.893 122.237 121.223 0.203 0.000 2.137 16 L HA -0.254 4.086 4.340 -0.000 0.000 0.213 16 L C 2.285 179.304 176.870 0.248 0.000 1.085 16 L CA 1.381 56.377 54.840 0.260 0.000 0.760 16 L CB -0.293 41.829 42.059 0.105 0.000 0.893 16 L HN 0.376 nan 8.230 nan 0.000 0.434 17 E N -0.069 120.201 120.200 0.117 0.000 2.150 17 E HA -0.215 4.135 4.350 -0.000 0.000 0.193 17 E C 1.751 178.361 176.600 0.016 0.000 0.985 17 E CA 0.956 57.395 56.400 0.065 0.000 0.814 17 E CB -0.113 29.619 29.700 0.053 0.000 0.752 17 E HN 0.620 nan 8.360 nan 0.000 0.466 18 N N -0.301 118.356 118.700 -0.073 0.000 2.187 18 N HA -0.236 4.504 4.740 -0.000 0.000 0.194 18 N C 0.936 176.211 175.510 -0.392 0.000 1.002 18 N CA 1.390 54.250 53.050 -0.316 0.000 0.882 18 N CB -0.188 37.926 38.487 -0.622 0.000 1.003 18 N HN 0.272 nan 8.380 nan 0.000 0.443 19 Y N 0.029 120.335 120.300 0.011 0.000 2.457 19 Y HA 0.249 4.799 4.550 -0.000 0.000 0.263 19 Y C 0.711 176.614 175.900 0.004 0.000 1.164 19 Y CA -0.768 57.336 58.100 0.007 0.000 1.274 19 Y CB -0.067 38.396 38.460 0.005 0.000 1.097 19 Y HN 0.011 nan 8.280 nan 0.000 0.523 20 C N 2.049 121.403 119.300 0.090 0.000 2.601 20 C HA 0.112 4.572 4.460 -0.000 0.000 0.409 20 C C 0.997 176.006 174.990 0.031 0.000 1.293 20 C CA -1.174 57.877 59.018 0.055 0.000 2.101 20 C CB -0.355 27.406 27.740 0.035 0.000 2.639 20 C HN 0.418 nan 8.230 nan 0.000 0.592 21 N N 0.000 118.718 118.700 0.030 0.000 1.763 21 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 21 N CA 0.000 53.062 53.050 0.019 0.000 0.885 21 N CB 0.000 38.498 38.487 0.019 0.000 1.341 21 N HN 0.000 nan 8.380 nan 0.000 0.667