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 2omh_1_E 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 3.970 3.960 0.017 0.000 0.244 1 G C 0.000 174.931 174.900 0.052 0.000 0.946 1 G CA 0.000 45.160 45.100 0.100 0.000 0.502 2 I N 0.295 120.807 120.570 -0.097 0.000 2.264 2 I HA -0.160 4.020 4.170 0.017 0.000 0.248 2 I C 2.528 178.514 176.117 -0.218 0.000 1.111 2 I CA 1.642 62.676 61.300 -0.443 0.000 1.382 2 I CB -0.069 37.421 38.000 -0.850 0.000 1.060 2 I HN 0.228 nan 8.210 nan 0.000 0.418 3 V N 0.619 120.458 119.914 -0.125 0.000 2.307 3 V HA -0.296 3.834 4.120 0.017 0.000 0.245 3 V C 2.403 178.472 176.094 -0.041 0.000 1.045 3 V CA 2.266 64.520 62.300 -0.076 0.000 1.024 3 V CB -0.743 31.049 31.823 -0.052 0.000 0.651 3 V HN 0.502 nan 8.190 nan 0.000 0.449 4 E N -0.305 119.884 120.200 -0.018 0.000 2.110 4 E HA -0.301 4.059 4.350 0.017 0.000 0.193 4 E C 2.295 178.904 176.600 0.014 0.000 0.988 4 E CA 1.648 58.050 56.400 0.003 0.000 0.804 4 E CB -0.024 29.686 29.700 0.016 0.000 0.745 4 E HN 0.675 nan 8.360 nan 0.000 0.458 5 Q N -1.023 118.793 119.800 0.026 0.000 2.137 5 Q HA -0.064 4.286 4.340 0.017 0.000 0.198 5 Q C 1.448 177.467 176.000 0.032 0.000 0.960 5 Q CA 1.383 57.220 55.803 0.056 0.000 0.847 5 Q CB 0.291 29.113 28.738 0.140 0.000 0.915 5 Q HN 0.372 nan 8.270 nan 0.000 0.448 6 c N -1.411 117.182 118.600 -0.013 0.000 3.392 6 c HA 0.299 4.879 4.570 0.017 0.000 0.301 6 c C 1.759 175.833 174.090 -0.028 0.000 1.354 6 c CA -0.654 55.662 56.329 -0.021 0.000 1.732 6 c CB -0.237 42.236 42.510 -0.063 0.000 2.269 6 c HN 0.590 nan 8.230 nan 0.000 0.673 7 C N 1.327 120.609 119.300 -0.030 0.000 2.799 7 C HA 0.065 4.535 4.460 0.017 0.000 0.267 7 C C 2.545 177.529 174.990 -0.011 0.000 1.257 7 C CA 1.168 60.172 59.018 -0.024 0.000 1.702 7 C CB -1.453 26.269 27.740 -0.030 0.000 1.934 7 C HN 0.792 nan 8.230 nan 0.000 0.594 8 T N -3.749 110.803 114.554 -0.004 0.000 3.022 8 T HA 0.196 4.556 4.350 0.017 0.000 0.250 8 T C 0.436 175.140 174.700 0.007 0.000 1.060 8 T CA 0.303 62.404 62.100 0.002 0.000 1.013 8 T CB 0.283 69.154 68.868 0.005 0.000 0.982 8 T HN 0.249 nan 8.240 nan 0.000 0.508 9 S N -0.327 115.379 115.700 0.010 0.000 2.552 9 S HA 0.549 5.029 4.470 0.017 0.000 0.272 9 S C -1.321 173.289 174.600 0.018 0.000 1.150 9 S CA -0.977 57.232 58.200 0.015 0.000 0.849 9 S CB 0.978 64.190 63.200 0.020 0.000 1.113 9 S HN 0.377 nan 8.310 nan 0.000 0.458 10 I N 2.788 123.369 120.570 0.018 0.000 2.598 10 I HA 0.169 4.349 4.170 0.017 0.000 0.284 10 I C -0.023 176.115 176.117 0.036 0.000 1.140 10 I CA -0.127 61.186 61.300 0.021 0.000 1.420 10 I CB 0.169 38.180 38.000 0.019 0.000 1.387 10 I HN 0.481 nan 8.210 nan 0.000 0.553 11 c N 5.807 124.432 118.600 0.041 0.000 2.307 11 c HA 0.347 4.927 4.570 0.017 0.000 0.340 11 c C 0.939 175.071 174.090 0.070 0.000 1.275 11 c CA -0.706 55.664 56.329 0.068 0.000 1.811 11 c CB 0.350 42.910 42.510 0.082 0.000 2.372 11 c HN 0.894 nan 8.230 nan 0.000 0.531 12 S N 3.576 119.330 115.700 0.089 0.000 2.608 12 S HA 0.267 4.747 4.470 0.017 0.000 0.261 12 S C 1.092 175.759 174.600 0.112 0.000 1.314 12 S CA -0.476 57.780 58.200 0.094 0.000 0.992 12 S CB 0.337 63.602 63.200 0.108 0.000 0.935 12 S HN 0.650 nan 8.310 nan 0.000 0.564 13 L N 0.012 121.297 121.223 0.103 0.000 2.079 13 L HA -0.114 4.236 4.340 0.017 0.000 0.210 13 L C 2.415 179.357 176.870 0.120 0.000 1.081 13 L CA 1.901 56.798 54.840 0.095 0.000 0.752 13 L CB -0.741 41.365 42.059 0.077 0.000 0.896 13 L HN 0.859 nan 8.230 nan 0.000 0.433 14 Y N 1.025 121.341 120.300 0.028 0.000 2.128 14 Y HA -0.324 4.232 4.550 0.011 0.000 0.284 14 Y C 2.761 178.679 175.900 0.030 0.000 1.154 14 Y CA 1.845 59.959 58.100 0.023 0.000 1.149 14 Y CB -0.170 38.299 38.460 0.015 0.000 0.976 14 Y HN 0.167 nan 8.280 nan 0.000 0.505 15 Q N -0.091 119.840 119.800 0.218 0.000 2.124 15 Q HA -0.181 4.169 4.340 0.017 0.000 0.202 15 Q C 2.249 178.311 176.000 0.103 0.000 0.977 15 Q CA 1.853 57.739 55.803 0.137 0.000 0.850 15 Q CB -0.225 28.619 28.738 0.177 0.000 0.901 15 Q HN 0.526 nan 8.270 nan 0.000 0.429 16 L N 0.631 121.936 121.223 0.135 0.000 2.275 16 L HA -0.149 4.201 4.340 0.017 0.000 0.215 16 L C 1.951 178.905 176.870 0.140 0.000 1.119 16 L CA 0.752 55.715 54.840 0.205 0.000 0.790 16 L CB -0.264 41.868 42.059 0.122 0.000 0.919 16 L HN 0.252 nan 8.230 nan 0.000 0.443 17 E N 0.171 120.371 120.200 0.001 0.000 2.209 17 E HA -0.198 4.162 4.350 0.017 0.000 0.196 17 E C 1.530 178.070 176.600 -0.100 0.000 0.993 17 E CA 0.722 57.083 56.400 -0.065 0.000 0.819 17 E CB -0.128 29.474 29.700 -0.164 0.000 0.745 17 E HN 0.529 nan 8.360 nan 0.000 0.477 18 N N 0.122 118.724 118.700 -0.163 0.000 2.443 18 N HA -0.136 4.614 4.740 0.017 0.000 0.184 18 N C 0.777 176.071 175.510 -0.361 0.000 1.037 18 N CA 0.989 53.865 53.050 -0.291 0.000 0.896 18 N CB -0.038 38.214 38.487 -0.392 0.000 0.959 18 N HN 0.361 nan 8.380 nan 0.000 0.442 19 Y N -0.209 120.065 120.300 -0.043 0.000 2.457 19 Y HA 0.208 4.761 4.550 0.006 0.000 0.263 19 Y C 1.133 177.016 175.900 -0.027 0.000 1.164 19 Y CA -0.690 57.393 58.100 -0.029 0.000 1.274 19 Y CB 0.093 38.541 38.460 -0.020 0.000 1.097 19 Y HN -0.085 nan 8.280 nan 0.000 0.523 20 C N 0.863 120.199 119.300 0.061 0.000 2.563 20 C HA 0.097 4.567 4.460 0.017 0.000 0.358 20 C C 1.050 176.045 174.990 0.009 0.000 1.336 20 C CA -0.794 58.242 59.018 0.030 0.000 2.454 20 C CB -0.136 27.605 27.740 0.002 0.000 2.448 20 C HN 0.486 nan 8.230 nan 0.000 0.670 21 N N 0.000 118.704 118.700 0.007 0.000 1.763 21 N HA 0.000 4.750 4.740 0.017 0.000 0.220 21 N CA 0.000 53.049 53.050 -0.001 0.000 0.885 21 N CB 0.000 38.488 38.487 0.002 0.000 1.341 21 N HN 0.000 nan 8.380 nan 0.000 0.667