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 2olz_1_L 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 0.000 175.835 175.800 0.059 0.000 0.967 1 F CA 0.000 58.021 58.000 0.035 0.000 1.383 1 F CB 0.000 39.017 39.000 0.027 0.000 1.145 2 V N 1.175 121.255 119.914 0.277 0.000 2.343 2 V HA -0.225 3.899 4.120 0.007 0.000 0.247 2 V C 1.947 178.165 176.094 0.206 0.000 1.051 2 V CA 2.279 64.694 62.300 0.192 0.000 1.036 2 V CB -0.600 31.291 31.823 0.113 0.000 0.654 2 V HN 0.609 nan 8.190 nan 0.000 0.451 3 N N 0.338 119.149 118.700 0.185 0.000 2.060 3 N HA -0.244 4.501 4.740 0.007 0.000 0.195 3 N C 1.907 177.489 175.510 0.121 0.000 1.028 3 N CA 1.721 54.850 53.050 0.132 0.000 0.861 3 N CB -0.384 38.168 38.487 0.108 0.000 1.029 3 N HN 0.516 nan 8.380 nan 0.000 0.428 4 Q N -0.736 119.142 119.800 0.130 0.000 2.119 4 Q HA -0.077 4.267 4.340 0.007 0.000 0.201 4 Q C 1.889 177.977 176.000 0.147 0.000 0.972 4 Q CA 1.132 57.000 55.803 0.109 0.000 0.847 4 Q CB -0.512 28.273 28.738 0.079 0.000 0.903 4 Q HN 0.585 nan 8.270 nan 0.000 0.433 5 H N 0.145 119.267 119.070 0.087 0.000 2.352 5 H HA -0.065 4.495 4.556 0.007 0.000 0.299 5 H C 1.490 176.859 175.328 0.069 0.000 1.097 5 H CA 1.622 57.717 56.048 0.078 0.000 1.311 5 H CB -0.080 29.724 29.762 0.072 0.000 1.377 5 H HN 0.175 nan 8.280 nan 0.000 0.504 6 L N -1.109 120.153 121.223 0.065 0.000 2.056 6 L HA -0.174 4.170 4.340 0.007 0.000 0.207 6 L C 2.953 179.880 176.870 0.095 0.000 1.078 6 L CA 1.062 55.923 54.840 0.035 0.000 0.749 6 L CB -0.818 41.310 42.059 0.115 0.000 0.901 6 L HN 0.462 nan 8.230 nan 0.000 0.433 7 C N 0.874 120.227 119.300 0.088 0.000 2.413 7 C HA -0.135 4.330 4.460 0.007 0.000 0.276 7 C C 2.912 177.939 174.990 0.062 0.000 1.248 7 C CA 1.084 60.153 59.018 0.085 0.000 1.742 7 C CB -1.264 26.507 27.740 0.051 0.000 2.017 7 C HN 0.652 nan 8.230 nan 0.000 0.481 8 G N -0.785 108.023 108.800 0.012 0.000 2.422 8 G HA2 -0.232 3.732 3.960 0.007 0.000 0.218 8 G HA3 -0.232 3.732 3.960 0.007 0.000 0.218 8 G C 1.919 176.679 174.900 -0.233 0.000 1.146 8 G CA 1.217 46.291 45.100 -0.044 0.000 0.769 8 G HN 0.604 nan 8.290 nan 0.000 0.547 9 S N -0.258 115.297 115.700 -0.242 0.000 2.359 9 S HA -0.177 4.297 4.470 0.007 0.000 0.224 9 S C 2.168 176.599 174.600 -0.281 0.000 1.035 9 S CA 1.520 59.537 58.200 -0.306 0.000 1.018 9 S CB -0.481 62.514 63.200 -0.341 0.000 0.876 9 S HN 0.600 nan 8.310 nan 0.000 0.448 10 H N 0.709 119.691 119.070 -0.147 0.000 2.389 10 H HA 0.042 4.602 4.556 0.007 0.000 0.299 10 H C 2.241 177.495 175.328 -0.125 0.000 1.081 10 H CA 1.469 57.451 56.048 -0.111 0.000 1.345 10 H CB -0.366 29.352 29.762 -0.073 0.000 1.393 10 H HN 0.371 nan 8.280 nan 0.000 0.520 11 L N 0.808 122.021 121.223 -0.017 0.000 2.012 11 L HA -0.183 4.161 4.340 0.007 0.000 0.210 11 L C 2.895 179.641 176.870 -0.206 0.000 1.073 11 L CA 1.383 56.180 54.840 -0.071 0.000 0.748 11 L CB -0.531 41.536 42.059 0.013 0.000 0.891 11 L HN 0.176 nan 8.230 nan 0.000 0.431 12 V N -2.635 117.079 119.914 -0.332 0.000 2.427 12 V HA -0.253 3.871 4.120 0.007 0.000 0.248 12 V C 2.264 178.203 176.094 -0.258 0.000 1.051 12 V CA 1.939 64.015 62.300 -0.373 0.000 1.048 12 V CB -0.773 30.829 31.823 -0.368 0.000 0.666 12 V HN 0.569 nan 8.190 nan 0.000 0.456 13 E N 1.377 121.473 120.200 -0.173 0.000 2.058 13 E HA -0.229 4.125 4.350 0.007 0.000 0.194 13 E C 2.204 178.777 176.600 -0.045 0.000 0.997 13 E CA 1.747 58.099 56.400 -0.079 0.000 0.801 13 E CB -0.398 29.249 29.700 -0.088 0.000 0.746 13 E HN 0.681 nan 8.360 nan 0.000 0.450 14 A N 1.183 123.952 122.820 -0.085 0.000 1.902 14 A HA -0.141 4.183 4.320 0.007 0.000 0.217 14 A C 2.272 179.760 177.584 -0.160 0.000 1.181 14 A CA 1.217 53.205 52.037 -0.082 0.000 0.623 14 A CB -0.659 18.305 19.000 -0.060 0.000 0.818 14 A HN 0.331 nan 8.150 nan 0.000 0.443 15 L N -2.212 118.817 121.223 -0.324 0.000 2.046 15 L HA -0.193 4.151 4.340 0.007 0.000 0.208 15 L C 2.582 179.135 176.870 -0.529 0.000 1.077 15 L CA 1.742 56.245 54.840 -0.563 0.000 0.747 15 L CB -0.677 40.727 42.059 -1.093 0.000 0.896 15 L HN 0.572 nan 8.230 nan 0.000 0.432 16 Y N 0.700 120.668 120.300 -0.552 0.000 2.114 16 Y HA -0.330 4.218 4.550 -0.005 0.000 0.282 16 Y C 2.368 178.251 175.900 -0.029 0.000 1.165 16 Y CA 1.933 59.987 58.100 -0.078 0.000 1.148 16 Y CB -0.265 38.212 38.460 0.029 0.000 0.972 16 Y HN 0.072 nan 8.280 nan 0.000 0.504 17 L N -0.699 120.467 121.223 -0.095 0.000 2.027 17 L HA -0.089 4.256 4.340 0.007 0.000 0.206 17 L C 2.452 179.242 176.870 -0.133 0.000 1.074 17 L CA 1.906 56.667 54.840 -0.131 0.000 0.745 17 L CB -1.216 40.823 42.059 -0.034 0.000 0.898 17 L HN 0.195 nan 8.230 nan 0.000 0.433 18 V N -1.144 118.707 119.914 -0.105 0.000 2.548 18 V HA -0.241 3.884 4.120 0.007 0.000 0.249 18 V C 2.300 178.359 176.094 -0.059 0.000 1.055 18 V CA 1.893 64.149 62.300 -0.074 0.000 1.065 18 V CB -0.045 31.742 31.823 -0.059 0.000 0.681 18 V HN 0.728 nan 8.190 nan 0.000 0.462 19 C N 0.363 119.630 119.300 -0.056 0.000 2.495 19 C HA 0.388 4.852 4.460 0.007 0.000 0.275 19 C C 2.057 177.045 174.990 -0.004 0.000 1.392 19 C CA 0.109 59.137 59.018 0.017 0.000 1.766 19 C CB -1.405 26.415 27.740 0.134 0.000 1.933 19 C HN 0.852 nan 8.230 nan 0.000 0.519 20 G N 1.098 109.847 108.800 -0.084 0.000 2.672 20 G HA2 -0.382 3.582 3.960 0.007 0.000 0.324 20 G HA3 -0.382 3.582 3.960 0.007 0.000 0.324 20 G C 0.755 175.624 174.900 -0.051 0.000 1.286 20 G CA 0.905 45.935 45.100 -0.116 0.000 1.004 20 G HN 0.498 nan 8.290 nan 0.000 0.548 21 E N 0.632 120.817 120.200 -0.026 0.000 2.338 21 E HA -0.026 4.328 4.350 0.007 0.000 0.197 21 E C 2.782 179.397 176.600 0.025 0.000 1.007 21 E CA 0.545 56.946 56.400 0.001 0.000 0.849 21 E CB -0.045 29.654 29.700 -0.001 0.000 0.774 21 E HN 0.476 nan 8.360 nan 0.000 0.506 22 R N 0.128 120.650 120.500 0.037 0.000 2.120 22 R HA -0.034 4.310 4.340 0.007 0.000 0.234 22 R C 1.235 177.587 176.300 0.087 0.000 1.123 22 R CA 0.633 56.767 56.100 0.057 0.000 0.975 22 R CB -0.229 30.109 30.300 0.063 0.000 0.866 22 R HN 0.171 nan 8.270 nan 0.000 0.446 23 G N 0.436 109.313 108.800 0.129 0.000 2.750 23 G HA2 -0.245 3.719 3.960 0.007 0.000 0.228 23 G HA3 -0.245 3.719 3.960 0.007 0.000 0.228 23 G C -0.386 174.696 174.900 0.303 0.000 1.367 23 G CA -0.067 45.137 45.100 0.173 0.000 0.871 23 G HN 0.385 nan 8.290 nan 0.000 0.560 24 F N -3.264 116.756 119.950 0.117 0.000 2.719 24 F HA 0.740 5.303 4.527 0.060 0.000 0.309 24 F C -1.083 174.842 175.800 0.210 0.000 1.138 24 F CA -1.785 56.305 58.000 0.149 0.000 0.943 24 F CB 1.025 40.102 39.000 0.128 0.000 1.304 24 F HN 1.089 nan 8.300 nan 0.000 0.445 25 F N 3.133 123.205 119.950 0.202 0.000 2.469 25 F HA 0.699 5.207 4.527 -0.031 0.000 0.332 25 F C -1.784 174.218 175.800 0.337 0.000 1.103 25 F CA -1.297 56.779 58.000 0.127 0.000 0.979 25 F CB 1.362 40.403 39.000 0.069 0.000 1.137 25 F HN 0.654 nan 8.300 nan 0.000 0.463 26 Y N 4.491 124.374 120.300 -0.695 0.000 2.364 26 Y HA 0.561 5.109 4.550 -0.003 0.000 0.340 26 Y C -0.911 174.407 175.900 -0.970 0.000 0.975 26 Y CA -0.462 57.317 58.100 -0.535 0.000 1.089 26 Y CB 1.723 40.150 38.460 -0.054 0.000 1.192 26 Y HN 0.763 nan 8.280 nan 0.000 0.454 27 T N 8.197 121.980 114.554 -1.285 0.000 2.971 27 T HA 0.516 4.870 4.350 0.007 0.000 0.304 27 T C -2.603 171.635 174.700 -0.771 0.000 1.038 27 T CA -1.363 60.265 62.100 -0.786 0.000 1.007 27 T CB 0.775 69.519 68.868 -0.207 0.000 1.055 27 T HN 0.649 nan 8.240 nan 0.000 0.451 28 P HA 0.000 nan 4.420 nan 0.000 0.216 28 P CA 0.000 62.972 63.100 -0.214 0.000 0.800 28 P CB 0.000 31.700 31.700 -0.001 0.000 0.726