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 2omg_1_F DATA FIRST_RESID 1 DATA SEQUENCE FVNQHLCGSH LVEALYLVCG ERGFFYTP 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 0.000 175.847 175.800 0.079 0.000 0.967 1 F CA 0.000 58.032 58.000 0.053 0.000 1.383 1 F CB 0.000 39.034 39.000 0.057 0.000 1.145 2 V N 1.809 121.858 119.914 0.224 0.000 2.427 2 V HA -0.273 3.847 4.120 0.001 0.000 0.248 2 V C 2.153 178.371 176.094 0.206 0.000 1.051 2 V CA 2.317 64.725 62.300 0.180 0.000 1.048 2 V CB -0.437 31.452 31.823 0.110 0.000 0.666 2 V HN 0.869 nan 8.190 nan 0.000 0.456 3 N N 1.086 119.894 118.700 0.180 0.000 2.120 3 N HA -0.287 4.454 4.740 0.001 0.000 0.188 3 N C 1.860 177.451 175.510 0.135 0.000 1.024 3 N CA 2.141 55.266 53.050 0.125 0.000 0.852 3 N CB -0.760 37.768 38.487 0.069 0.000 1.003 3 N HN 0.637 nan 8.380 nan 0.000 0.424 4 Q N -0.566 119.340 119.800 0.177 0.000 2.119 4 Q HA -0.220 4.120 4.340 0.001 0.000 0.201 4 Q C 1.984 178.096 176.000 0.187 0.000 0.972 4 Q CA 1.314 57.220 55.803 0.172 0.000 0.847 4 Q CB -0.244 28.626 28.738 0.220 0.000 0.903 4 Q HN 0.661 nan 8.270 nan 0.000 0.433 5 H N 0.312 119.468 119.070 0.143 0.000 2.321 5 H HA -0.093 4.463 4.556 0.001 0.000 0.300 5 H C 1.896 177.278 175.328 0.089 0.000 1.087 5 H CA 2.074 58.189 56.048 0.111 0.000 1.319 5 H CB -0.175 29.640 29.762 0.088 0.000 1.379 5 H HN 0.231 nan 8.280 nan 0.000 0.501 6 L N -0.945 120.354 121.223 0.126 0.000 2.056 6 L HA -0.187 4.154 4.340 0.001 0.000 0.207 6 L C 2.965 179.908 176.870 0.122 0.000 1.078 6 L CA 1.064 55.969 54.840 0.109 0.000 0.749 6 L CB -0.688 41.464 42.059 0.154 0.000 0.901 6 L HN 0.486 nan 8.230 nan 0.000 0.433 7 C N 0.664 120.017 119.300 0.088 0.000 2.432 7 C HA -0.116 4.344 4.460 0.001 0.000 0.277 7 C C 2.936 177.960 174.990 0.058 0.000 1.249 7 C CA 1.055 60.120 59.018 0.077 0.000 1.725 7 C CB -1.241 26.535 27.740 0.059 0.000 2.028 7 C HN 0.646 nan 8.230 nan 0.000 0.477 8 G N -0.593 108.213 108.800 0.010 0.000 2.440 8 G HA2 -0.274 3.686 3.960 0.001 0.000 0.218 8 G HA3 -0.274 3.686 3.960 0.001 0.000 0.218 8 G C 1.928 176.659 174.900 -0.283 0.000 1.154 8 G CA 1.338 46.384 45.100 -0.090 0.000 0.767 8 G HN 0.626 nan 8.290 nan 0.000 0.552 9 S N -0.172 115.361 115.700 -0.279 0.000 2.365 9 S HA -0.197 4.273 4.470 0.001 0.000 0.225 9 S C 2.174 176.603 174.600 -0.286 0.000 1.039 9 S CA 1.692 59.699 58.200 -0.321 0.000 1.033 9 S CB -0.526 62.479 63.200 -0.324 0.000 0.887 9 S HN 0.611 nan 8.310 nan 0.000 0.447 10 H N 0.618 119.606 119.070 -0.136 0.000 2.389 10 H HA 0.052 4.608 4.556 0.000 0.000 0.299 10 H C 2.258 177.522 175.328 -0.107 0.000 1.081 10 H CA 1.445 57.435 56.048 -0.097 0.000 1.345 10 H CB -0.328 29.398 29.762 -0.060 0.000 1.393 10 H HN 0.372 nan 8.280 nan 0.000 0.520 11 L N 0.163 121.383 121.223 -0.005 0.000 2.012 11 L HA -0.168 4.173 4.340 0.001 0.000 0.210 11 L C 2.701 179.469 176.870 -0.169 0.000 1.073 11 L CA 0.770 55.581 54.840 -0.048 0.000 0.748 11 L CB -0.406 41.670 42.059 0.028 0.000 0.891 11 L HN 0.053 nan 8.230 nan 0.000 0.431 12 V N -0.101 119.642 119.914 -0.284 0.000 2.407 12 V HA -0.314 3.806 4.120 0.001 0.000 0.248 12 V C 2.481 178.437 176.094 -0.229 0.000 1.055 12 V CA 2.017 64.123 62.300 -0.324 0.000 1.049 12 V CB -0.433 31.219 31.823 -0.284 0.000 0.662 12 V HN 0.518 nan 8.190 nan 0.000 0.455 13 E N 0.204 120.314 120.200 -0.150 0.000 2.051 13 E HA -0.241 4.110 4.350 0.001 0.000 0.192 13 E C 2.238 178.828 176.600 -0.016 0.000 0.991 13 E CA 1.469 57.833 56.400 -0.061 0.000 0.799 13 E CB -0.250 29.400 29.700 -0.083 0.000 0.748 13 E HN 0.572 nan 8.360 nan 0.000 0.449 14 A N 0.929 123.712 122.820 -0.062 0.000 1.902 14 A HA -0.148 4.172 4.320 0.001 0.000 0.217 14 A C 2.215 179.727 177.584 -0.119 0.000 1.181 14 A CA 1.191 53.196 52.037 -0.054 0.000 0.623 14 A CB -0.669 18.308 19.000 -0.040 0.000 0.818 14 A HN 0.318 nan 8.150 nan 0.000 0.443 15 L N -2.140 118.919 121.223 -0.273 0.000 2.046 15 L HA -0.202 4.138 4.340 0.001 0.000 0.208 15 L C 2.598 179.243 176.870 -0.375 0.000 1.077 15 L CA 1.820 56.380 54.840 -0.466 0.000 0.747 15 L CB -0.673 40.782 42.059 -1.007 0.000 0.896 15 L HN 0.597 nan 8.230 nan 0.000 0.432 16 Y N 0.545 120.601 120.300 -0.407 0.000 2.165 16 Y HA -0.308 4.242 4.550 0.001 0.000 0.286 16 Y C 2.344 178.264 175.900 0.034 0.000 1.155 16 Y CA 1.751 59.871 58.100 0.033 0.000 1.164 16 Y CB -0.171 38.354 38.460 0.109 0.000 0.978 16 Y HN 0.061 nan 8.280 nan 0.000 0.513 17 L N -0.617 120.589 121.223 -0.028 0.000 2.027 17 L HA -0.092 4.249 4.340 0.001 0.000 0.206 17 L C 2.451 179.261 176.870 -0.100 0.000 1.074 17 L CA 1.900 56.692 54.840 -0.081 0.000 0.745 17 L CB -1.155 40.908 42.059 0.008 0.000 0.898 17 L HN 0.222 nan 8.230 nan 0.000 0.433 18 V N -1.383 118.487 119.914 -0.073 0.000 2.591 18 V HA -0.212 3.909 4.120 0.001 0.000 0.249 18 V C 2.270 178.339 176.094 -0.042 0.000 1.053 18 V CA 1.717 63.985 62.300 -0.053 0.000 1.068 18 V CB 0.009 31.807 31.823 -0.042 0.000 0.689 18 V HN 0.699 nan 8.190 nan 0.000 0.462 19 C N 0.530 119.811 119.300 -0.031 0.000 2.464 19 C HA 0.448 4.909 4.460 0.001 0.000 0.278 19 C C 1.860 176.854 174.990 0.007 0.000 1.375 19 C CA 0.307 59.345 59.018 0.033 0.000 1.761 19 C CB -1.399 26.438 27.740 0.161 0.000 1.944 19 C HN 0.901 nan 8.230 nan 0.000 0.509 20 G N 1.784 110.540 108.800 -0.074 0.000 2.550 20 G HA2 -0.335 3.626 3.960 0.001 0.000 0.277 20 G HA3 -0.335 3.626 3.960 0.001 0.000 0.277 20 G C 0.837 175.700 174.900 -0.063 0.000 1.190 20 G CA 0.591 45.632 45.100 -0.099 0.000 0.971 20 G HN 0.557 nan 8.290 nan 0.000 0.559 21 E N 0.578 120.759 120.200 -0.031 0.000 2.204 21 E HA -0.053 4.297 4.350 0.001 0.000 0.194 21 E C 2.361 178.975 176.600 0.023 0.000 0.989 21 E CA 1.077 57.474 56.400 -0.005 0.000 0.824 21 E CB -0.140 29.558 29.700 -0.003 0.000 0.756 21 E HN 0.600 nan 8.360 nan 0.000 0.477 22 R N 1.157 121.677 120.500 0.033 0.000 2.117 22 R HA -0.061 4.280 4.340 0.001 0.000 0.243 22 R C 1.243 177.600 176.300 0.096 0.000 1.143 22 R CA 1.042 57.177 56.100 0.059 0.000 0.968 22 R CB -0.640 29.696 30.300 0.060 0.000 0.863 22 R HN 0.355 nan 8.270 nan 0.000 0.444 23 G N -0.178 108.700 108.800 0.130 0.000 2.750 23 G HA2 -0.244 3.716 3.960 0.001 0.000 0.228 23 G HA3 -0.244 3.716 3.960 0.001 0.000 0.228 23 G C -0.316 174.778 174.900 0.324 0.000 1.367 23 G CA -0.048 45.161 45.100 0.181 0.000 0.871 23 G HN 0.388 nan 8.290 nan 0.000 0.560 24 F N -3.494 116.578 119.950 0.203 0.000 2.741 24 F HA 0.835 5.363 4.527 0.001 0.000 0.313 24 F C -1.394 174.667 175.800 0.435 0.000 1.153 24 F CA -2.141 56.022 58.000 0.272 0.000 0.931 24 F CB 0.864 39.984 39.000 0.200 0.000 1.335 24 F HN 0.569 nan 8.300 nan 0.000 0.460 25 F N 1.586 121.687 119.950 0.252 0.000 2.495 25 F HA 0.509 5.036 4.527 0.001 0.000 0.327 25 F C -1.118 174.909 175.800 0.378 0.000 1.103 25 F CA -1.514 56.582 58.000 0.160 0.000 0.949 25 F CB 1.714 40.772 39.000 0.095 0.000 1.142 25 F HN 0.579 nan 8.300 nan 0.000 0.457 26 Y N 2.010 122.529 120.300 0.365 0.000 2.338 26 Y HA 0.479 5.030 4.550 0.001 0.000 0.328 26 Y C -0.135 175.877 175.900 0.186 0.000 0.965 26 Y CA -0.748 57.533 58.100 0.302 0.000 1.208 26 Y CB 1.444 40.094 38.460 0.318 0.000 1.132 26 Y HN 0.588 nan 8.280 nan 0.000 0.469 27 T N 3.809 118.232 114.554 -0.218 0.000 3.954 27 T HA 0.355 4.706 4.350 0.001 0.000 0.226 27 T C -2.000 172.571 174.700 -0.215 0.000 1.049 27 T CA -1.179 60.864 62.100 -0.094 0.000 1.481 27 T CB -0.516 68.394 68.868 0.069 0.000 0.853 27 T HN 0.460 nan 8.240 nan 0.000 0.632 28 P HA 0.000 nan 4.420 nan 0.000 0.216 28 P CA 0.000 62.824 63.100 -0.460 0.000 0.800 28 P CB 0.000 31.600 31.700 -0.167 0.000 0.726