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 1izb_1_B DATA FIRST_RESID 1 DATA SEQUENCE FVNQHLCGSH LVQALYLVCG ERGFFYTPKT 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 0.000 175.799 175.800 -0.001 0.000 0.967 1 F CA 0.000 57.998 58.000 -0.003 0.000 1.383 1 F CB 0.000 38.998 39.000 -0.004 0.000 1.145 2 V N 2.614 122.659 119.914 0.218 0.000 2.815 2 V HA 0.497 4.613 4.120 -0.005 0.000 0.314 2 V C -0.356 175.788 176.094 0.082 0.000 1.064 2 V CA -0.907 61.458 62.300 0.109 0.000 0.952 2 V CB 2.197 34.073 31.823 0.089 0.000 1.020 2 V HN 0.701 nan 8.190 nan 0.000 0.439 3 N N 2.997 121.733 118.700 0.060 0.000 2.453 3 N HA 0.218 4.955 4.740 -0.005 0.000 0.253 3 N C -0.628 174.909 175.510 0.044 0.000 1.252 3 N CA -0.018 53.060 53.050 0.048 0.000 0.917 3 N CB 0.883 39.393 38.487 0.038 0.000 1.117 3 N HN 0.572 nan 8.380 nan 0.000 0.442 4 Q N -0.128 119.701 119.800 0.049 0.000 2.372 4 Q HA 0.227 4.563 4.340 -0.005 0.000 0.273 4 Q C -1.173 174.898 176.000 0.118 0.000 1.078 4 Q CA -0.457 55.380 55.803 0.057 0.000 0.806 4 Q CB 1.452 30.200 28.738 0.017 0.000 1.332 4 Q HN 0.536 nan 8.270 nan 0.000 0.435 5 H N 4.028 123.092 119.070 -0.011 0.000 2.685 5 H HA 0.409 4.966 4.556 0.002 0.000 0.286 5 H C -1.282 174.045 175.328 -0.003 0.000 1.102 5 H CA -0.585 55.461 56.048 -0.004 0.000 1.254 5 H CB 0.492 30.248 29.762 -0.009 0.000 1.397 5 H HN 0.303 nan 8.280 nan 0.000 0.473 6 L N 5.684 126.841 121.223 -0.109 0.000 2.349 6 L HA 0.285 4.622 4.340 -0.005 0.000 0.278 6 L C -0.873 175.932 176.870 -0.108 0.000 0.996 6 L CA -0.405 54.368 54.840 -0.110 0.000 0.825 6 L CB 1.094 43.141 42.059 -0.020 0.000 1.243 6 L HN 0.674 nan 8.230 nan 0.000 0.412 7 C N 1.767 121.009 119.300 -0.096 0.000 2.707 7 C HA 0.898 5.355 4.460 -0.005 0.000 0.313 7 C C 1.044 176.053 174.990 0.031 0.000 1.209 7 C CA -0.001 58.999 59.018 -0.030 0.000 1.635 7 C CB 1.007 28.699 27.740 -0.081 0.000 2.206 7 C HN 1.102 nan 8.230 nan 0.000 0.485 8 G N 2.398 111.213 108.800 0.025 0.000 2.596 8 G HA2 -0.314 3.643 3.960 -0.005 0.000 0.295 8 G HA3 -0.314 3.643 3.960 -0.005 0.000 0.295 8 G C 1.229 176.066 174.900 -0.106 0.000 1.240 8 G CA 1.050 46.138 45.100 -0.020 0.000 0.985 8 G HN 1.637 nan 8.290 nan 0.000 0.555 9 S N -0.634 114.942 115.700 -0.206 0.000 2.440 9 S HA -0.188 4.279 4.470 -0.005 0.000 0.238 9 S C 1.778 176.222 174.600 -0.261 0.000 1.010 9 S CA 2.111 60.150 58.200 -0.269 0.000 0.972 9 S CB -0.575 62.446 63.200 -0.299 0.000 0.774 9 S HN 0.744 nan 8.310 nan 0.000 0.501 10 H N 1.077 120.094 119.070 -0.088 0.000 2.387 10 H HA 0.070 4.604 4.556 -0.036 0.000 0.299 10 H C 2.210 177.480 175.328 -0.096 0.000 1.090 10 H CA 1.354 57.351 56.048 -0.085 0.000 1.332 10 H CB -0.468 29.245 29.762 -0.081 0.000 1.386 10 H HN 0.350 nan 8.280 nan 0.000 0.516 11 L N 1.375 122.595 121.223 -0.005 0.000 2.027 11 L HA -0.133 4.204 4.340 -0.005 0.000 0.206 11 L C 2.699 179.490 176.870 -0.132 0.000 1.074 11 L CA 1.419 56.238 54.840 -0.036 0.000 0.745 11 L CB -0.340 41.738 42.059 0.032 0.000 0.898 11 L HN 0.191 nan 8.230 nan 0.000 0.433 12 V N -2.502 117.273 119.914 -0.230 0.000 2.490 12 V HA -0.234 3.883 4.120 -0.005 0.000 0.250 12 V C 2.365 178.358 176.094 -0.169 0.000 1.061 12 V CA 1.235 63.371 62.300 -0.272 0.000 1.064 12 V CB -0.692 30.939 31.823 -0.319 0.000 0.670 12 V HN 0.463 nan 8.190 nan 0.000 0.461 13 Q N 0.875 120.615 119.800 -0.099 0.000 2.079 13 Q HA -0.030 4.307 4.340 -0.005 0.000 0.200 13 Q C 2.531 178.507 176.000 -0.040 0.000 0.974 13 Q CA 2.188 57.976 55.803 -0.024 0.000 0.840 13 Q CB -0.728 28.013 28.738 0.006 0.000 0.898 13 Q HN 0.774 nan 8.270 nan 0.000 0.430 14 A N 0.858 123.625 122.820 -0.087 0.000 1.902 14 A HA -0.144 4.172 4.320 -0.005 0.000 0.217 14 A C 2.274 179.733 177.584 -0.208 0.000 1.181 14 A CA 1.050 53.016 52.037 -0.120 0.000 0.623 14 A CB -0.730 18.212 19.000 -0.098 0.000 0.818 14 A HN 0.298 nan 8.150 nan 0.000 0.443 15 L N -2.149 118.875 121.223 -0.332 0.000 1.994 15 L HA -0.219 4.117 4.340 -0.005 0.000 0.208 15 L C 2.580 179.056 176.870 -0.657 0.000 1.071 15 L CA 1.989 56.458 54.840 -0.619 0.000 0.745 15 L CB -0.748 40.663 42.059 -1.079 0.000 0.892 15 L HN 0.569 nan 8.230 nan 0.000 0.431 16 Y N 0.327 120.241 120.300 -0.643 0.000 2.069 16 Y HA -0.341 4.210 4.550 0.002 0.000 0.278 16 Y C 2.425 178.264 175.900 -0.101 0.000 1.175 16 Y CA 1.653 59.648 58.100 -0.175 0.000 1.134 16 Y CB -0.377 38.073 38.460 -0.017 0.000 0.965 16 Y HN -0.020 nan 8.280 nan 0.000 0.498 17 L N -0.702 120.413 121.223 -0.181 0.000 2.012 17 L HA -0.209 4.128 4.340 -0.005 0.000 0.210 17 L C 2.511 179.238 176.870 -0.238 0.000 1.073 17 L CA 1.742 56.455 54.840 -0.211 0.000 0.748 17 L CB -1.534 40.456 42.059 -0.114 0.000 0.891 17 L HN 0.247 nan 8.230 nan 0.000 0.431 18 V N -1.880 117.901 119.914 -0.222 0.000 2.488 18 V HA -0.223 3.893 4.120 -0.005 0.000 0.246 18 V C 2.437 178.448 176.094 -0.139 0.000 1.046 18 V CA 1.401 63.594 62.300 -0.177 0.000 1.053 18 V CB -0.393 31.330 31.823 -0.167 0.000 0.679 18 V HN 0.464 nan 8.190 nan 0.000 0.458 19 C N -0.567 118.642 119.300 -0.151 0.000 2.611 19 C HA 0.538 4.994 4.460 -0.005 0.000 0.282 19 C C 1.871 176.814 174.990 -0.078 0.000 1.321 19 C CA -0.107 58.885 59.018 -0.044 0.000 1.747 19 C CB -0.905 26.894 27.740 0.099 0.000 2.124 19 C HN 0.776 nan 8.230 nan 0.000 0.531 20 G N 1.217 109.865 108.800 -0.253 0.000 2.581 20 G HA2 -0.342 3.615 3.960 -0.005 0.000 0.291 20 G HA3 -0.342 3.615 3.960 -0.005 0.000 0.291 20 G C 0.337 175.156 174.900 -0.135 0.000 1.277 20 G CA 0.756 45.637 45.100 -0.365 0.000 0.959 20 G HN 0.381 nan 8.290 nan 0.000 0.554 21 E N 0.295 120.447 120.200 -0.080 0.000 2.533 21 E HA 0.084 4.430 4.350 -0.005 0.000 0.201 21 E C 2.478 179.095 176.600 0.029 0.000 1.097 21 E CA 0.557 56.967 56.400 0.016 0.000 0.887 21 E CB -0.073 29.643 29.700 0.027 0.000 0.855 21 E HN 0.461 nan 8.360 nan 0.000 0.540 22 R N -0.695 119.821 120.500 0.028 0.000 2.153 22 R HA 0.098 4.434 4.340 -0.005 0.000 0.218 22 R C 0.867 177.221 176.300 0.090 0.000 1.072 22 R CA 0.679 56.811 56.100 0.054 0.000 0.990 22 R CB 0.012 30.347 30.300 0.059 0.000 0.889 22 R HN 0.259 nan 8.270 nan 0.000 0.452 23 G N -0.296 108.583 108.800 0.132 0.000 2.855 23 G HA2 -0.254 3.702 3.960 -0.005 0.000 0.352 23 G HA3 -0.254 3.702 3.960 -0.005 0.000 0.352 23 G C -0.372 174.711 174.900 0.305 0.000 1.415 23 G CA -0.096 45.100 45.100 0.160 0.000 0.871 23 G HN 0.321 nan 8.290 nan 0.000 0.543 24 F N -3.200 116.791 119.950 0.069 0.000 2.754 24 F HA 0.878 5.398 4.527 -0.011 0.000 0.320 24 F C -1.120 174.747 175.800 0.111 0.000 1.156 24 F CA -2.330 55.754 58.000 0.139 0.000 0.950 24 F CB 0.911 39.983 39.000 0.120 0.000 1.388 24 F HN 0.531 nan 8.300 nan 0.000 0.485 25 F N 1.255 121.368 119.950 0.272 0.000 2.495 25 F HA 0.484 5.009 4.527 -0.003 0.000 0.327 25 F C -1.115 174.905 175.800 0.367 0.000 1.103 25 F CA -0.976 57.126 58.000 0.170 0.000 0.949 25 F CB 1.775 40.837 39.000 0.103 0.000 1.142 25 F HN 0.533 nan 8.300 nan 0.000 0.457 26 Y N 2.616 123.087 120.300 0.284 0.000 2.345 26 Y HA 0.456 5.013 4.550 0.012 0.000 0.331 26 Y C -0.206 175.805 175.900 0.185 0.000 0.959 26 Y CA -1.224 57.038 58.100 0.269 0.000 1.204 26 Y CB 1.241 39.856 38.460 0.259 0.000 1.135 26 Y HN 0.564 nan 8.280 nan 0.000 0.477 27 T N 5.759 120.198 114.554 -0.192 0.000 3.327 27 T HA 0.499 4.845 4.350 -0.005 0.000 0.373 27 T C -2.283 172.232 174.700 -0.309 0.000 1.589 27 T CA -1.450 60.527 62.100 -0.204 0.000 1.497 27 T CB 0.082 68.950 68.868 -0.001 0.000 1.032 27 T HN 0.434 nan 8.240 nan 0.000 0.640 28 P HA 0.371 nan 4.420 nan 0.000 0.285 28 P C -0.370 176.846 177.300 -0.141 0.000 1.282 28 P CA -0.659 62.260 63.100 -0.303 0.000 0.778 28 P CB 0.674 32.200 31.700 -0.291 0.000 1.222 29 K N -0.911 119.440 120.400 -0.081 0.000 2.221 29 K HA 0.353 4.669 4.320 -0.005 0.000 0.243 29 K C -0.101 176.481 176.600 -0.029 0.000 0.968 29 K CA -0.525 55.737 56.287 -0.043 0.000 0.846 29 K CB 0.954 33.439 32.500 -0.026 0.000 1.141 29 K HN 0.443 nan 8.250 nan 0.000 0.434 30 T N 0.000 114.543 114.554 -0.019 0.000 3.816 30 T HA 0.000 4.347 4.350 -0.005 0.000 0.228 30 T CA 0.000 62.094 62.100 -0.010 0.000 1.349 30 T CB 0.000 68.864 68.868 -0.007 0.000 0.612 30 T HN 0.000 nan 8.240 nan 0.000 0.658