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 2om0_1_l DATA FIRST_RESID 1 DATA SEQUENCE FVNQHLCGSH LVEALYLVCG ERGFFYTPK 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 F HA 0.000 nan 4.527 nan 0.000 0.279 1 F C 0.000 175.841 175.800 0.068 0.000 0.967 1 F CA 0.000 58.023 58.000 0.039 0.000 1.383 1 F CB 0.000 39.009 39.000 0.016 0.000 1.145 2 V N 1.531 121.620 119.914 0.292 0.000 2.453 2 V HA -0.154 3.966 4.120 -0.001 0.000 0.247 2 V C 1.949 178.162 176.094 0.199 0.000 1.048 2 V CA 2.177 64.613 62.300 0.228 0.000 1.049 2 V CB -0.626 31.302 31.823 0.175 0.000 0.672 2 V HN 0.323 nan 8.190 nan 0.000 0.457 3 N N 0.700 119.483 118.700 0.138 0.000 2.036 3 N HA -0.238 4.501 4.740 -0.001 0.000 0.195 3 N C 1.903 177.472 175.510 0.097 0.000 1.037 3 N CA 1.781 54.886 53.050 0.092 0.000 0.855 3 N CB -0.407 38.109 38.487 0.048 0.000 1.033 3 N HN 0.572 nan 8.380 nan 0.000 0.423 4 Q N -0.954 118.908 119.800 0.102 0.000 2.167 4 Q HA -0.098 4.242 4.340 -0.001 0.000 0.202 4 Q C 1.831 177.927 176.000 0.160 0.000 0.970 4 Q CA 1.186 57.055 55.803 0.109 0.000 0.855 4 Q CB -0.334 28.458 28.738 0.090 0.000 0.911 4 Q HN 0.584 nan 8.270 nan 0.000 0.438 5 H N 0.379 119.507 119.070 0.098 0.000 2.357 5 H HA -0.019 4.537 4.556 -0.000 0.000 0.301 5 H C 1.507 176.889 175.328 0.090 0.000 1.082 5 H CA 1.456 57.563 56.048 0.099 0.000 1.342 5 H CB 0.000 29.820 29.762 0.098 0.000 1.389 5 H HN 0.166 nan 8.280 nan 0.000 0.511 6 L N -1.003 120.252 121.223 0.053 0.000 2.072 6 L HA -0.157 4.183 4.340 -0.001 0.000 0.205 6 L C 2.948 179.886 176.870 0.114 0.000 1.079 6 L CA 1.019 55.880 54.840 0.036 0.000 0.752 6 L CB -0.822 41.302 42.059 0.108 0.000 0.906 6 L HN 0.452 nan 8.230 nan 0.000 0.436 7 C N 0.943 120.302 119.300 0.098 0.000 2.413 7 C HA -0.143 4.316 4.460 -0.001 0.000 0.276 7 C C 2.921 177.966 174.990 0.091 0.000 1.236 7 C CA 1.172 60.249 59.018 0.099 0.000 1.735 7 C CB -1.285 26.494 27.740 0.065 0.000 2.031 7 C HN 0.650 nan 8.230 nan 0.000 0.474 8 G N -0.828 108.006 108.800 0.057 0.000 2.432 8 G HA2 -0.210 3.749 3.960 -0.001 0.000 0.219 8 G HA3 -0.210 3.749 3.960 -0.001 0.000 0.219 8 G C 1.913 176.734 174.900 -0.131 0.000 1.135 8 G CA 1.219 46.343 45.100 0.040 0.000 0.767 8 G HN 0.624 nan 8.290 nan 0.000 0.550 9 S N -0.262 115.339 115.700 -0.165 0.000 2.368 9 S HA -0.146 4.324 4.470 -0.001 0.000 0.225 9 S C 2.140 176.589 174.600 -0.252 0.000 1.030 9 S CA 1.372 59.421 58.200 -0.252 0.000 0.999 9 S CB -0.449 62.566 63.200 -0.308 0.000 0.844 9 S HN 0.607 nan 8.310 nan 0.000 0.459 10 H N 0.570 119.577 119.070 -0.104 0.000 2.395 10 H HA 0.101 4.657 4.556 -0.001 0.000 0.299 10 H C 2.239 177.520 175.328 -0.079 0.000 1.070 10 H CA 1.211 57.214 56.048 -0.075 0.000 1.356 10 H CB -0.299 29.433 29.762 -0.049 0.000 1.401 10 H HN 0.352 nan 8.280 nan 0.000 0.524 11 L N 0.992 122.237 121.223 0.036 0.000 2.013 11 L HA -0.187 4.153 4.340 -0.001 0.000 0.212 11 L C 2.827 179.626 176.870 -0.117 0.000 1.073 11 L CA 1.521 56.355 54.840 -0.011 0.000 0.753 11 L CB -0.388 41.708 42.059 0.062 0.000 0.890 11 L HN 0.190 nan 8.230 nan 0.000 0.432 12 V N -3.230 116.555 119.914 -0.214 0.000 2.515 12 V HA -0.191 3.929 4.120 -0.001 0.000 0.250 12 V C 2.314 178.316 176.094 -0.153 0.000 1.058 12 V CA 1.744 63.898 62.300 -0.243 0.000 1.064 12 V CB -0.612 31.051 31.823 -0.266 0.000 0.675 12 V HN 0.342 nan 8.190 nan 0.000 0.461 13 E N 1.703 121.838 120.200 -0.108 0.000 2.110 13 E HA -0.085 4.264 4.350 -0.001 0.000 0.193 13 E C 2.110 178.706 176.600 -0.007 0.000 0.988 13 E CA 1.927 58.306 56.400 -0.034 0.000 0.804 13 E CB -0.659 29.006 29.700 -0.059 0.000 0.745 13 E HN 0.689 nan 8.360 nan 0.000 0.458 14 A N 0.266 123.053 122.820 -0.055 0.000 1.897 14 A HA -0.061 4.258 4.320 -0.001 0.000 0.215 14 A C 2.306 179.802 177.584 -0.148 0.000 1.181 14 A CA 1.102 53.103 52.037 -0.061 0.000 0.620 14 A CB -0.632 18.346 19.000 -0.037 0.000 0.821 14 A HN 0.323 nan 8.150 nan 0.000 0.443 15 L N -1.922 119.126 121.223 -0.293 0.000 2.046 15 L HA -0.214 4.125 4.340 -0.001 0.000 0.208 15 L C 2.593 179.088 176.870 -0.625 0.000 1.077 15 L CA 1.860 56.356 54.840 -0.573 0.000 0.747 15 L CB -0.651 40.781 42.059 -1.045 0.000 0.896 15 L HN 0.602 nan 8.230 nan 0.000 0.432 16 Y N 0.622 120.581 120.300 -0.568 0.000 2.128 16 Y HA -0.316 4.233 4.550 -0.001 0.000 0.284 16 Y C 2.370 178.238 175.900 -0.054 0.000 1.154 16 Y CA 1.846 59.877 58.100 -0.115 0.000 1.149 16 Y CB -0.229 38.252 38.460 0.034 0.000 0.976 16 Y HN 0.064 nan 8.280 nan 0.000 0.505 17 L N -0.721 120.432 121.223 -0.117 0.000 2.027 17 L HA -0.112 4.227 4.340 -0.001 0.000 0.206 17 L C 2.205 178.977 176.870 -0.163 0.000 1.074 17 L CA 1.707 56.458 54.840 -0.148 0.000 0.745 17 L CB -0.946 41.091 42.059 -0.037 0.000 0.898 17 L HN 0.120 nan 8.230 nan 0.000 0.433 18 V N -1.251 118.581 119.914 -0.136 0.000 2.379 18 V HA -0.274 3.846 4.120 -0.001 0.000 0.245 18 V C 2.473 178.511 176.094 -0.094 0.000 1.044 18 V CA 1.769 64.007 62.300 -0.102 0.000 1.036 18 V CB -0.586 31.183 31.823 -0.091 0.000 0.664 18 V HN 0.628 nan 8.190 nan 0.000 0.453 19 C N -0.319 118.916 119.300 -0.108 0.000 2.495 19 C HA 0.384 4.843 4.460 -0.001 0.000 0.275 19 C C 2.082 177.050 174.990 -0.036 0.000 1.392 19 C CA -0.029 58.973 59.018 -0.026 0.000 1.766 19 C CB -1.329 26.464 27.740 0.088 0.000 1.933 19 C HN 0.786 nan 8.230 nan 0.000 0.519 20 G N 0.999 109.720 108.800 -0.132 0.000 2.652 20 G HA2 -0.386 3.574 3.960 -0.001 0.000 0.318 20 G HA3 -0.386 3.574 3.960 -0.001 0.000 0.318 20 G C 0.796 175.649 174.900 -0.079 0.000 1.295 20 G CA 0.832 45.839 45.100 -0.155 0.000 0.999 20 G HN 0.470 nan 8.290 nan 0.000 0.548 21 E N 0.473 120.645 120.200 -0.047 0.000 2.267 21 E HA -0.134 4.216 4.350 -0.001 0.000 0.197 21 E C 2.798 179.401 176.600 0.005 0.000 0.998 21 E CA 1.037 57.427 56.400 -0.016 0.000 0.830 21 E CB -0.089 29.603 29.700 -0.013 0.000 0.751 21 E HN 0.488 nan 8.360 nan 0.000 0.491 22 R N -0.244 120.268 120.500 0.019 0.000 2.115 22 R HA -0.018 4.322 4.340 -0.001 0.000 0.230 22 R C 1.237 177.569 176.300 0.053 0.000 1.111 22 R CA 0.570 56.694 56.100 0.040 0.000 0.976 22 R CB -0.175 30.158 30.300 0.056 0.000 0.870 22 R HN 0.182 nan 8.270 nan 0.000 0.445 23 G N 0.393 109.249 108.800 0.094 0.000 2.741 23 G HA2 -0.220 3.739 3.960 -0.001 0.000 0.222 23 G HA3 -0.220 3.739 3.960 -0.001 0.000 0.222 23 G C -0.468 174.577 174.900 0.243 0.000 1.364 23 G CA -0.157 44.995 45.100 0.087 0.000 0.866 23 G HN 0.354 nan 8.290 nan 0.000 0.555 24 F N -3.608 116.324 119.950 -0.030 0.000 2.703 24 F HA 0.753 5.279 4.527 -0.001 0.000 0.308 24 F C -1.073 174.708 175.800 -0.030 0.000 1.126 24 F CA -2.224 55.799 58.000 0.037 0.000 0.959 24 F CB 0.603 39.661 39.000 0.097 0.000 1.297 24 F HN 0.547 nan 8.300 nan 0.000 0.441 25 F N 2.103 122.167 119.950 0.190 0.000 2.404 25 F HA 0.496 5.023 4.527 -0.001 0.000 0.339 25 F C -0.768 175.221 175.800 0.314 0.000 1.105 25 F CA -0.620 57.456 58.000 0.127 0.000 1.087 25 F CB 1.423 40.471 39.000 0.079 0.000 1.143 25 F HN 0.593 nan 8.300 nan 0.000 0.491 26 Y N 2.441 122.937 120.300 0.327 0.000 2.338 26 Y HA 0.452 5.001 4.550 -0.001 0.000 0.328 26 Y C -0.583 175.445 175.900 0.212 0.000 0.965 26 Y CA -0.948 57.331 58.100 0.297 0.000 1.208 26 Y CB 1.215 39.862 38.460 0.313 0.000 1.132 26 Y HN 0.574 nan 8.280 nan 0.000 0.469 27 T N 5.496 119.836 114.554 -0.357 0.000 3.141 27 T HA 0.256 4.605 4.350 -0.001 0.000 0.377 27 T C -2.056 172.419 174.700 -0.376 0.000 1.258 27 T CA -1.312 60.647 62.100 -0.235 0.000 1.263 27 T CB 1.036 69.859 68.868 -0.074 0.000 1.066 27 T HN 0.511 nan 8.240 nan 0.000 0.546 28 P HA 0.080 nan 4.420 nan 0.000 0.221 28 P C 0.260 177.496 177.300 -0.106 0.000 1.150 28 P CA 0.759 63.688 63.100 -0.285 0.000 0.800 28 P CB 0.425 32.077 31.700 -0.081 0.000 0.787 29 K N 0.000 120.358 120.400 -0.071 0.000 0.000 29 K HA 0.000 4.320 4.320 -0.001 0.000 0.000 29 K CA 0.000 56.267 56.287 -0.032 0.000 0.000 29 K CB 0.000 32.498 32.500 -0.003 0.000 0.000 29 K HN 0.000 nan 8.250 nan 0.000 0.000