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 2gl7_1_B DATA FIRST_RESID 12 DATA SEQUENCE LGANDELISF KDEGEQEXXX XXXXXXERDL ADVKSSLVN 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 12 L HA 0.000 nan 4.340 nan 0.000 0.249 12 L C 0.000 176.871 176.870 0.001 0.000 1.165 12 L CA 0.000 54.840 54.840 0.001 0.000 0.813 12 L CB 0.000 42.059 42.059 0.000 0.000 0.961 13 G N 0.302 109.103 108.800 0.001 0.000 2.408 13 G HA2 0.350 4.310 3.960 -0.000 0.000 0.682 13 G HA3 0.350 4.310 3.960 -0.000 0.000 0.682 13 G C -0.875 174.026 174.900 0.001 0.000 1.303 13 G CA -0.224 44.877 45.100 0.001 0.000 0.966 13 G HN 0.640 nan 8.290 nan 0.000 0.560 14 A N -0.163 122.658 122.820 0.001 0.000 2.332 14 A HA 0.650 4.970 4.320 -0.000 0.000 0.258 14 A C 0.568 178.152 177.584 0.000 0.000 1.087 14 A CA -0.108 51.929 52.037 0.000 0.000 0.802 14 A CB 0.151 19.152 19.000 0.001 0.000 1.042 14 A HN 0.918 nan 8.150 nan 0.000 0.489 15 N N 1.525 120.225 118.700 -0.001 0.000 2.497 15 N HA 0.209 4.949 4.740 -0.000 0.000 0.268 15 N C -0.741 174.768 175.510 -0.001 0.000 1.171 15 N CA 0.076 53.126 53.050 -0.002 0.000 0.948 15 N CB 0.425 38.910 38.487 -0.003 0.000 1.069 15 N HN 0.497 nan 8.380 nan 0.000 0.460 16 D N 1.360 121.760 120.400 0.000 0.000 2.362 16 D HA 0.221 4.861 4.640 -0.000 0.000 0.242 16 D C 0.054 176.352 176.300 -0.002 0.000 1.132 16 D CA 0.463 54.464 54.000 0.001 0.000 0.907 16 D CB 0.826 41.629 40.800 0.004 0.000 1.195 16 D HN 0.405 nan 8.370 nan 0.000 0.429 17 E N 0.173 120.371 120.200 -0.003 0.000 2.343 17 E HA 0.360 4.710 4.350 -0.000 0.000 0.278 17 E C -0.919 175.673 176.600 -0.014 0.000 0.910 17 E CA -0.648 55.745 56.400 -0.012 0.000 0.757 17 E CB 1.799 31.488 29.700 -0.018 0.000 1.218 17 E HN 0.216 nan 8.360 nan 0.000 0.435 18 L N 3.620 124.828 121.223 -0.024 0.000 2.350 18 L HA 0.495 4.835 4.340 -0.000 0.000 0.275 18 L C -0.180 176.638 176.870 -0.087 0.000 1.099 18 L CA -0.542 54.279 54.840 -0.033 0.000 0.808 18 L CB 0.705 42.748 42.059 -0.026 0.000 1.149 18 L HN 0.397 nan 8.230 nan 0.000 0.442 19 I N 1.312 121.797 120.570 -0.142 0.000 2.377 19 I HA 0.185 4.355 4.170 -0.000 0.000 0.293 19 I C -0.011 175.791 176.117 -0.524 0.000 0.987 19 I CA -0.155 60.928 61.300 -0.362 0.000 1.185 19 I CB 1.755 39.463 38.000 -0.487 0.000 1.341 19 I HN 0.510 nan 8.210 nan 0.000 0.455 20 S N 6.408 121.830 115.700 -0.464 0.000 2.409 20 S HA 0.432 4.902 4.470 -0.000 0.000 0.308 20 S C -0.423 173.948 174.600 -0.381 0.000 1.080 20 S CA -0.444 57.570 58.200 -0.309 0.000 1.081 20 S CB -0.242 62.865 63.200 -0.154 0.000 1.009 20 S HN 0.242 nan 8.310 nan 0.000 0.502 21 F N 2.488 122.438 119.950 -0.000 0.000 2.404 21 F HA 0.418 4.945 4.527 -0.000 0.000 0.345 21 F C 0.942 176.742 175.800 -0.000 0.000 1.110 21 F CA -0.580 57.420 58.000 -0.000 0.000 1.130 21 F CB 0.933 39.933 39.000 -0.000 0.000 1.129 21 F HN 0.277 nan 8.300 nan 0.000 0.500 22 K N 1.709 122.205 120.400 0.161 0.000 3.320 22 K HA 0.128 4.448 4.320 -0.000 0.000 0.194 22 K C -1.269 175.377 176.600 0.076 0.000 1.085 22 K CA -0.152 56.189 56.287 0.090 0.000 0.901 22 K CB 0.198 32.724 32.500 0.045 0.000 0.765 22 K HN 0.405 nan 8.250 nan 0.000 0.480 23 D N 1.002 121.456 120.400 0.089 0.000 2.317 23 D HA 0.045 4.685 4.640 -0.000 0.000 0.234 23 D C 0.205 176.526 176.300 0.036 0.000 1.112 23 D CA 0.116 54.151 54.000 0.059 0.000 0.840 23 D CB 1.584 42.421 40.800 0.061 0.000 1.078 23 D HN 0.339 nan 8.370 nan 0.000 0.486 24 E N 2.067 122.283 120.200 0.027 0.000 2.435 24 E HA 0.145 4.495 4.350 -0.000 0.000 0.195 24 E C 1.022 177.629 176.600 0.012 0.000 1.029 24 E CA 0.320 56.730 56.400 0.018 0.000 0.865 24 E CB 0.196 29.905 29.700 0.016 0.000 0.833 24 E HN 0.799 nan 8.360 nan 0.000 0.510 25 G N 0.629 109.437 108.800 0.012 0.000 2.645 25 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.239 25 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.239 25 G C -0.495 174.409 174.900 0.007 0.000 1.331 25 G CA -0.180 44.924 45.100 0.007 0.000 0.890 25 G HN 0.203 nan 8.290 nan 0.000 0.572 26 E N 0.501 120.704 120.200 0.004 0.000 2.281 26 E HA 0.493 4.842 4.350 -0.000 0.000 0.262 26 E C 0.279 176.881 176.600 0.002 0.000 0.933 26 E CA -0.435 55.968 56.400 0.004 0.000 0.809 26 E CB 1.492 31.193 29.700 0.003 0.000 1.242 26 E HN 0.743 nan 8.360 nan 0.000 0.418 27 Q N 0.462 120.264 119.800 0.003 0.000 2.235 27 Q HA 0.570 4.909 4.340 -0.000 0.000 0.250 27 Q C -0.423 175.577 176.000 0.001 0.000 0.909 27 Q CA -0.530 55.274 55.803 0.002 0.000 0.910 27 Q CB 1.523 30.262 28.738 0.002 0.000 1.223 27 Q HN 0.432 nan 8.270 nan 0.000 0.432 39 R N 0.964 121.463 120.500 -0.001 0.000 2.200 39 R HA 0.352 4.692 4.340 -0.000 0.000 0.208 39 R C 2.239 178.539 176.300 -0.001 0.000 1.033 39 R CA 2.341 58.441 56.100 -0.001 0.000 1.000 39 R CB -1.590 28.709 30.300 -0.001 0.000 0.906 39 R HN 0.888 nan 8.270 nan 0.000 0.462 40 D N 0.589 120.988 120.400 -0.001 0.000 2.178 40 D HA 0.061 4.701 4.640 -0.000 0.000 0.202 40 D C 2.007 178.306 176.300 -0.001 0.000 0.974 40 D CA 1.152 55.151 54.000 -0.001 0.000 0.841 40 D CB -0.098 40.701 40.800 -0.002 0.000 0.953 40 D HN 0.376 nan 8.370 nan 0.000 0.478 41 L N -0.236 120.987 121.223 -0.001 0.000 2.156 41 L HA 0.061 4.401 4.340 -0.000 0.000 0.208 41 L C 3.347 180.216 176.870 -0.001 0.000 1.095 41 L CA 1.126 55.965 54.840 -0.001 0.000 0.770 41 L CB -0.574 41.485 42.059 -0.001 0.000 0.914 41 L HN 0.381 nan 8.230 nan 0.000 0.439 42 A N 0.655 123.475 122.820 -0.001 0.000 1.948 42 A HA -0.269 4.051 4.320 -0.000 0.000 0.220 42 A C 1.771 179.354 177.584 -0.001 0.000 1.177 42 A CA 2.334 54.371 52.037 -0.001 0.000 0.636 42 A CB -0.580 18.420 19.000 -0.001 0.000 0.815 42 A HN 0.435 nan 8.150 nan 0.000 0.449 43 D N -0.798 119.601 120.400 -0.001 0.000 2.123 43 D HA -0.032 4.608 4.640 -0.000 0.000 0.200 43 D C 1.860 178.160 176.300 -0.001 0.000 0.976 43 D CA 1.116 55.116 54.000 -0.001 0.000 0.831 43 D CB -0.159 40.641 40.800 -0.001 0.000 0.974 43 D HN 0.201 nan 8.370 nan 0.000 0.469 44 V N 1.255 121.168 119.914 -0.001 0.000 2.287 44 V HA -0.270 3.850 4.120 -0.000 0.000 0.248 44 V C 2.203 178.296 176.094 -0.001 0.000 1.053 44 V CA 1.619 63.919 62.300 -0.001 0.000 1.027 44 V CB -0.405 31.417 31.823 -0.001 0.000 0.646 44 V HN 0.203 nan 8.190 nan 0.000 0.447 45 K N 0.854 121.253 120.400 -0.001 0.000 2.032 45 K HA -0.176 4.144 4.320 -0.000 0.000 0.209 45 K C 2.374 178.974 176.600 -0.000 0.000 1.048 45 K CA 1.970 58.257 56.287 -0.000 0.000 0.927 45 K CB -0.504 31.996 32.500 -0.000 0.000 0.712 45 K HN 0.661 nan 8.250 nan 0.000 0.441 46 S N 0.495 116.195 115.700 -0.000 0.000 2.428 46 S HA -0.090 4.380 4.470 -0.000 0.000 0.230 46 S C 2.171 176.771 174.600 -0.000 0.000 1.014 46 S CA 1.314 59.514 58.200 -0.000 0.000 0.957 46 S CB 0.017 63.216 63.200 -0.000 0.000 0.784 46 S HN 0.241 nan 8.310 nan 0.000 0.499 47 S N 1.410 117.110 115.700 -0.000 0.000 2.387 47 S HA 0.022 4.491 4.470 -0.000 0.000 0.226 47 S C 1.789 176.389 174.600 -0.000 0.000 1.026 47 S CA 0.888 59.087 58.200 -0.000 0.000 0.972 47 S CB -0.591 62.609 63.200 -0.001 0.000 0.814 47 S HN 0.475 nan 8.310 nan 0.000 0.477 48 L N 2.300 123.523 121.223 -0.000 0.000 2.141 48 L HA 0.134 4.474 4.340 -0.000 0.000 0.209 48 L C 1.863 178.732 176.870 -0.000 0.000 1.094 48 L CA 1.768 56.607 54.840 -0.000 0.000 0.763 48 L CB -0.329 41.729 42.059 -0.000 0.000 0.908 48 L HN 0.399 nan 8.230 nan 0.000 0.437 49 V N -2.960 116.954 119.914 -0.000 0.000 3.444 49 V HA 0.393 4.513 4.120 -0.000 0.000 0.308 49 V C 0.313 176.406 176.094 -0.000 0.000 1.371 49 V CA -0.359 61.941 62.300 -0.000 0.000 1.141 49 V CB -0.963 30.860 31.823 -0.000 0.000 1.037 49 V HN 0.383 nan 8.190 nan 0.000 0.433 50 N N 0.000 118.700 118.700 -0.000 0.000 1.763 50 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 50 N CA 0.000 53.050 53.050 -0.000 0.000 0.885 50 N CB 0.000 38.487 38.487 -0.000 0.000 1.341 50 N HN 0.000 nan 8.380 nan 0.000 0.667