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 3k7z_1_C DATA FIRST_RESID 3 DATA SEQUENCE KQLEDKVEEL LSKAYHLENE VARLKKLVG 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.600 176.600 -0.000 0.000 0.988 3 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 3 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 4 Q N 0.652 120.452 119.800 -0.000 0.000 2.084 4 Q HA -0.015 4.325 4.340 0.000 0.000 0.202 4 Q C 2.033 178.033 176.000 0.000 0.000 0.978 4 Q CA 2.054 57.856 55.803 -0.000 0.000 0.844 4 Q CB -0.202 28.536 28.738 -0.000 0.000 0.898 4 Q HN 0.350 nan 8.270 nan 0.000 0.426 5 L N 1.269 122.492 121.223 0.000 0.000 2.083 5 L HA -0.178 4.162 4.340 0.000 0.000 0.209 5 L C 2.382 179.253 176.870 0.001 0.000 1.083 5 L CA 2.501 57.342 54.840 0.001 0.000 0.752 5 L CB -0.792 41.268 42.059 0.001 0.000 0.899 5 L HN 0.274 nan 8.230 nan 0.000 0.433 6 E N -0.631 119.569 120.200 0.001 0.000 2.031 6 E HA -0.269 4.081 4.350 0.000 0.000 0.193 6 E C 1.904 178.504 176.600 0.001 0.000 0.994 6 E CA 1.691 58.091 56.400 0.001 0.000 0.800 6 E CB -1.099 28.602 29.700 0.001 0.000 0.752 6 E HN 0.635 nan 8.360 nan 0.000 0.447 7 D N 0.212 120.612 120.400 0.000 0.000 2.144 7 D HA -0.098 4.543 4.640 0.000 0.000 0.199 7 D C 1.971 178.271 176.300 -0.000 0.000 0.984 7 D CA 1.431 55.431 54.000 -0.001 0.000 0.834 7 D CB -0.170 40.629 40.800 -0.001 0.000 0.955 7 D HN 0.477 nan 8.370 nan 0.000 0.465 8 K N 0.245 120.645 120.400 0.000 0.000 2.103 8 K HA -0.022 4.298 4.320 0.000 0.000 0.204 8 K C 2.129 178.731 176.600 0.002 0.000 1.052 8 K CA 0.428 56.716 56.287 0.001 0.000 0.945 8 K CB 0.136 32.637 32.500 0.001 0.000 0.722 8 K HN 0.012 nan 8.250 nan 0.000 0.443 9 V N 1.660 121.576 119.914 0.003 0.000 2.453 9 V HA -0.209 3.911 4.120 0.000 0.000 0.247 9 V C 2.319 178.415 176.094 0.004 0.000 1.048 9 V CA 1.687 63.989 62.300 0.004 0.000 1.049 9 V CB -0.375 31.450 31.823 0.003 0.000 0.672 9 V HN 0.393 nan 8.190 nan 0.000 0.457 10 E N 0.939 121.141 120.200 0.003 0.000 2.058 10 E HA -0.291 4.059 4.350 0.000 0.000 0.194 10 E C 2.273 178.875 176.600 0.003 0.000 0.997 10 E CA 2.163 58.565 56.400 0.003 0.000 0.801 10 E CB -0.122 29.579 29.700 0.001 0.000 0.746 10 E HN 0.689 nan 8.360 nan 0.000 0.450 11 E N 1.083 121.284 120.200 0.002 0.000 2.051 11 E HA -0.192 4.158 4.350 0.000 0.000 0.192 11 E C 1.938 178.542 176.600 0.007 0.000 0.991 11 E CA 1.344 57.745 56.400 0.001 0.000 0.799 11 E CB -1.099 28.601 29.700 -0.001 0.000 0.748 11 E HN 0.293 nan 8.360 nan 0.000 0.449 12 L N 0.126 121.354 121.223 0.008 0.000 2.013 12 L HA -0.115 4.225 4.340 0.000 0.000 0.212 12 L C 2.614 179.493 176.870 0.016 0.000 1.073 12 L CA 1.904 56.751 54.840 0.012 0.000 0.753 12 L CB -0.454 41.610 42.059 0.009 0.000 0.890 12 L HN 0.433 nan 8.230 nan 0.000 0.432 13 L N -1.364 119.867 121.223 0.014 0.000 2.046 13 L HA -0.223 4.117 4.340 0.000 0.000 0.208 13 L C 2.711 179.595 176.870 0.022 0.000 1.077 13 L CA 1.612 56.461 54.840 0.016 0.000 0.747 13 L CB -0.670 41.396 42.059 0.011 0.000 0.896 13 L HN 0.426 nan 8.230 nan 0.000 0.432 14 S N -0.239 115.473 115.700 0.020 0.000 2.371 14 S HA -0.153 4.317 4.470 0.000 0.000 0.224 14 S C 1.981 176.611 174.600 0.050 0.000 1.029 14 S CA 1.081 59.297 58.200 0.027 0.000 0.978 14 S CB 0.025 63.231 63.200 0.009 0.000 0.833 14 S HN 0.324 nan 8.310 nan 0.000 0.466 15 K N 0.962 121.388 120.400 0.043 0.000 2.097 15 K HA 0.091 4.411 4.320 0.000 0.000 0.205 15 K C 2.406 179.058 176.600 0.086 0.000 1.050 15 K CA 1.124 57.452 56.287 0.069 0.000 0.938 15 K CB -0.350 32.175 32.500 0.043 0.000 0.718 15 K HN 0.431 nan 8.250 nan 0.000 0.442 16 A N 0.470 123.321 122.820 0.052 0.000 1.930 16 A HA -0.141 4.179 4.320 0.000 0.000 0.217 16 A C 2.256 179.863 177.584 0.039 0.000 1.175 16 A CA 1.138 53.197 52.037 0.038 0.000 0.627 16 A CB -0.927 18.086 19.000 0.022 0.000 0.815 16 A HN 0.235 nan 8.150 nan 0.000 0.443 17 Y N -1.573 118.757 120.300 0.049 0.000 2.200 17 Y HA -0.217 4.333 4.550 0.000 0.000 0.290 17 Y C 2.628 178.564 175.900 0.061 0.000 1.137 17 Y CA 0.808 58.934 58.100 0.044 0.000 1.163 17 Y CB -1.255 37.232 38.460 0.044 0.000 0.988 17 Y HN 0.767 nan 8.280 nan 0.000 0.518 18 H N -0.330 118.740 119.070 -0.000 0.000 2.319 18 H HA -0.200 4.356 4.556 -0.000 0.000 0.299 18 H C 2.406 177.734 175.328 -0.000 0.000 1.092 18 H CA 1.971 58.019 56.048 -0.000 0.000 1.302 18 H CB -0.452 29.310 29.762 -0.000 0.000 1.373 18 H HN 0.410 nan 8.280 nan 0.000 0.497 19 L N 1.672 122.855 121.223 -0.066 0.000 2.042 19 L HA -0.178 4.162 4.340 0.000 0.000 0.210 19 L C 2.547 179.356 176.870 -0.102 0.000 1.076 19 L CA 2.275 57.053 54.840 -0.103 0.000 0.749 19 L CB -0.884 41.169 42.059 -0.009 0.000 0.893 19 L HN 0.382 nan 8.230 nan 0.000 0.432 20 E N -0.745 119.420 120.200 -0.058 0.000 2.058 20 E HA -0.275 4.075 4.350 0.000 0.000 0.194 20 E C 1.863 178.422 176.600 -0.068 0.000 0.997 20 E CA 1.540 57.912 56.400 -0.047 0.000 0.801 20 E CB -0.070 29.617 29.700 -0.021 0.000 0.746 20 E HN 0.592 nan 8.360 nan 0.000 0.450 21 N N 0.623 119.268 118.700 -0.092 0.000 2.120 21 N HA -0.150 4.590 4.740 0.000 0.000 0.188 21 N C 1.631 177.067 175.510 -0.124 0.000 1.024 21 N CA 1.071 54.065 53.050 -0.094 0.000 0.852 21 N CB -0.236 38.199 38.487 -0.087 0.000 1.003 21 N HN 0.246 nan 8.380 nan 0.000 0.424 22 E N 0.624 120.703 120.200 -0.203 0.000 2.106 22 E HA -0.042 4.308 4.350 0.000 0.000 0.192 22 E C 2.183 178.725 176.600 -0.096 0.000 0.984 22 E CA 0.361 56.657 56.400 -0.173 0.000 0.806 22 E CB -0.395 29.155 29.700 -0.251 0.000 0.750 22 E HN 0.111 nan 8.360 nan 0.000 0.458 23 V N 1.734 121.598 119.914 -0.084 0.000 2.343 23 V HA -0.255 3.865 4.120 0.000 0.000 0.247 23 V C 2.437 178.507 176.094 -0.040 0.000 1.051 23 V CA 1.873 64.142 62.300 -0.052 0.000 1.036 23 V CB -0.818 30.979 31.823 -0.042 0.000 0.654 23 V HN 0.254 nan 8.190 nan 0.000 0.451 24 A N -0.348 122.446 122.820 -0.042 0.000 1.972 24 A HA -0.208 4.112 4.320 0.000 0.000 0.219 24 A C 2.354 179.920 177.584 -0.029 0.000 1.169 24 A CA 1.739 53.758 52.037 -0.031 0.000 0.635 24 A CB -0.420 18.564 19.000 -0.028 0.000 0.810 24 A HN 0.526 nan 8.150 nan 0.000 0.446 25 R N -1.317 119.161 120.500 -0.037 0.000 2.062 25 R HA -0.021 4.319 4.340 0.000 0.000 0.229 25 R C 2.061 178.347 176.300 -0.024 0.000 1.128 25 R CA 1.209 57.292 56.100 -0.029 0.000 0.960 25 R CB -0.541 29.737 30.300 -0.036 0.000 0.855 25 R HN 0.433 nan 8.270 nan 0.000 0.432 26 L N 1.764 122.970 121.223 -0.028 0.000 2.081 26 L HA -0.218 4.122 4.340 0.000 0.000 0.212 26 L C 2.080 178.940 176.870 -0.017 0.000 1.080 26 L CA 1.854 56.681 54.840 -0.021 0.000 0.754 26 L CB -0.464 41.582 42.059 -0.023 0.000 0.893 26 L HN -0.049 nan 8.230 nan 0.000 0.433 27 K N -0.029 120.360 120.400 -0.018 0.000 2.063 27 K HA -0.198 4.122 4.320 0.000 0.000 0.208 27 K C 2.038 178.631 176.600 -0.011 0.000 1.048 27 K CA 1.700 57.978 56.287 -0.014 0.000 0.928 27 K CB -0.148 32.343 32.500 -0.014 0.000 0.713 27 K HN 0.344 nan 8.250 nan 0.000 0.442 28 K N -0.036 120.357 120.400 -0.012 0.000 2.097 28 K HA -0.094 4.226 4.320 0.000 0.000 0.206 28 K C 2.085 178.681 176.600 -0.008 0.000 1.049 28 K CA 1.502 57.784 56.287 -0.009 0.000 0.933 28 K CB -0.165 32.329 32.500 -0.010 0.000 0.717 28 K HN 0.147 nan 8.250 nan 0.000 0.442 29 L N 0.304 121.522 121.223 -0.009 0.000 2.044 29 L HA -0.150 4.191 4.340 0.000 0.000 0.205 29 L C 2.279 179.145 176.870 -0.006 0.000 1.075 29 L CA 0.876 55.712 54.840 -0.007 0.000 0.747 29 L CB -0.284 41.771 42.059 -0.008 0.000 0.903 29 L HN -0.037 nan 8.230 nan 0.000 0.435 30 V N -0.784 119.125 119.914 -0.007 0.000 2.649 30 V HA 0.187 4.307 4.120 0.000 0.000 0.248 30 V C 1.229 177.319 176.094 -0.006 0.000 1.054 30 V CA 0.775 63.072 62.300 -0.006 0.000 1.073 30 V CB -0.964 30.855 31.823 -0.007 0.000 0.699 30 V HN 0.634 nan 8.190 nan 0.000 0.463 31 G N 0.000 108.796 108.800 -0.006 0.000 0.000 31 G HA2 0.000 3.960 3.960 0.000 0.000 0.000 31 G HA3 0.000 3.960 3.960 0.000 0.000 0.000 31 G CA 0.000 45.097 45.100 -0.005 0.000 0.000 31 G HN 0.000 nan 8.290 nan 0.000 0.000