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 1ehk_1_C DATA FIRST_RESID 2 DATA SEQUENCE EEKPKGALAV ILVLTLTILV FWLGVYAVFF ARG 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 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.599 176.600 -0.002 0.000 1.382 2 E CA 0.000 56.399 56.400 -0.002 0.000 0.976 2 E CB 0.000 29.699 29.700 -0.002 0.000 0.812 3 E N 1.963 122.162 120.200 -0.003 0.000 2.284 3 E HA -0.169 4.181 4.350 -0.000 0.000 0.200 3 E C 0.718 177.316 176.600 -0.003 0.000 1.008 3 E CA 0.963 57.361 56.400 -0.003 0.000 0.829 3 E CB -0.102 29.596 29.700 -0.003 0.000 0.744 3 E HN 0.008 nan 8.360 nan 0.000 0.491 4 K N 0.985 121.383 120.400 -0.004 0.000 2.380 4 K HA -0.022 4.298 4.320 -0.000 0.000 0.267 4 K C -2.080 174.517 176.600 -0.005 0.000 0.990 4 K CA -1.246 55.038 56.287 -0.004 0.000 0.946 4 K CB 0.605 33.102 32.500 -0.004 0.000 0.937 4 K HN -0.264 nan 8.250 nan 0.000 0.491 5 P HA -0.090 nan 4.420 nan 0.000 0.261 5 P C -0.247 177.049 177.300 -0.006 0.000 1.297 5 P CA 0.645 63.741 63.100 -0.006 0.000 0.757 5 P CB 0.047 31.743 31.700 -0.007 0.000 1.149 6 K N -0.465 119.932 120.400 -0.005 0.000 2.148 6 K HA -0.237 4.083 4.320 -0.000 0.000 0.213 6 K C 2.234 178.832 176.600 -0.004 0.000 1.050 6 K CA 1.973 58.258 56.287 -0.004 0.000 0.932 6 K CB -1.229 31.269 32.500 -0.003 0.000 0.717 6 K HN 0.295 nan 8.250 nan 0.000 0.462 7 G N 0.755 109.552 108.800 -0.004 0.000 2.418 7 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.217 7 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.217 7 G C 1.627 176.525 174.900 -0.004 0.000 1.158 7 G CA 0.945 46.043 45.100 -0.003 0.000 0.771 7 G HN 0.403 nan 8.290 nan 0.000 0.545 8 A N 0.491 123.308 122.820 -0.006 0.000 1.929 8 A HA 0.180 4.500 4.320 -0.000 0.000 0.216 8 A C 2.412 179.991 177.584 -0.009 0.000 1.176 8 A CA 1.029 53.061 52.037 -0.007 0.000 0.628 8 A CB -0.357 18.638 19.000 -0.008 0.000 0.816 8 A HN 0.339 nan 8.150 nan 0.000 0.444 9 L N -0.691 120.527 121.223 -0.008 0.000 2.079 9 L HA -0.221 4.119 4.340 -0.000 0.000 0.210 9 L C 3.058 179.924 176.870 -0.008 0.000 1.081 9 L CA 1.045 55.880 54.840 -0.009 0.000 0.752 9 L CB -0.542 41.512 42.059 -0.008 0.000 0.896 9 L HN 0.450 nan 8.230 nan 0.000 0.433 10 A N -0.353 122.464 122.820 -0.006 0.000 1.873 10 A HA -0.131 4.189 4.320 -0.000 0.000 0.215 10 A C 2.359 179.940 177.584 -0.004 0.000 1.186 10 A CA 1.586 53.621 52.037 -0.004 0.000 0.616 10 A CB -0.788 18.211 19.000 -0.002 0.000 0.823 10 A HN 0.156 nan 8.150 nan 0.000 0.442 11 V N 1.152 121.063 119.914 -0.006 0.000 2.255 11 V HA -0.301 3.819 4.120 -0.000 0.000 0.247 11 V C 2.473 178.560 176.094 -0.012 0.000 1.051 11 V CA 2.205 64.500 62.300 -0.008 0.000 1.018 11 V CB -0.890 30.928 31.823 -0.009 0.000 0.641 11 V HN 0.772 nan 8.190 nan 0.000 0.445 12 I N -1.812 118.750 120.570 -0.014 0.000 3.176 12 I HA -0.077 4.093 4.170 -0.000 0.000 0.275 12 I C 2.098 178.204 176.117 -0.018 0.000 1.298 12 I CA 1.089 62.378 61.300 -0.019 0.000 1.445 12 I CB -0.298 37.690 38.000 -0.021 0.000 1.075 12 I HN 0.260 nan 8.210 nan 0.000 0.482 13 L N 0.913 122.129 121.223 -0.012 0.000 2.145 13 L HA 0.018 4.358 4.340 -0.000 0.000 0.201 13 L C 2.466 179.333 176.870 -0.004 0.000 1.075 13 L CA 1.518 56.352 54.840 -0.009 0.000 0.773 13 L CB -0.479 41.577 42.059 -0.005 0.000 0.936 13 L HN 0.179 nan 8.230 nan 0.000 0.451 14 V N 0.904 120.817 119.914 -0.001 0.000 2.255 14 V HA -0.313 3.807 4.120 -0.000 0.000 0.247 14 V C 2.768 178.862 176.094 -0.001 0.000 1.051 14 V CA 1.889 64.192 62.300 0.005 0.000 1.018 14 V CB -0.770 31.056 31.823 0.005 0.000 0.641 14 V HN 0.478 nan 8.190 nan 0.000 0.445 15 L N 0.201 121.415 121.223 -0.015 0.000 1.990 15 L HA -0.221 4.119 4.340 -0.000 0.000 0.213 15 L C 2.471 179.322 176.870 -0.032 0.000 1.072 15 L CA 2.798 57.619 54.840 -0.032 0.000 0.755 15 L CB -1.265 40.772 42.059 -0.037 0.000 0.889 15 L HN 0.378 nan 8.230 nan 0.000 0.432 16 T N 0.087 114.626 114.554 -0.025 0.000 2.720 16 T HA -0.195 4.155 4.350 -0.000 0.000 0.268 16 T C 1.964 176.661 174.700 -0.005 0.000 1.037 16 T CA 1.937 64.022 62.100 -0.025 0.000 1.144 16 T CB -0.373 68.479 68.868 -0.027 0.000 0.864 16 T HN 0.340 nan 8.240 nan 0.000 0.444 17 L N 0.588 121.817 121.223 0.011 0.000 2.056 17 L HA -0.095 4.244 4.340 -0.000 0.000 0.207 17 L C 2.912 179.824 176.870 0.071 0.000 1.078 17 L CA 1.182 56.044 54.840 0.037 0.000 0.749 17 L CB -1.120 40.962 42.059 0.037 0.000 0.901 17 L HN 0.273 nan 8.230 nan 0.000 0.433 18 T N 0.232 114.819 114.554 0.054 0.000 2.788 18 T HA -0.123 4.227 4.350 -0.000 0.000 0.268 18 T C 1.939 176.680 174.700 0.068 0.000 1.044 18 T CA 1.235 63.384 62.100 0.082 0.000 1.139 18 T CB -0.159 68.701 68.868 -0.014 0.000 0.867 18 T HN 0.195 nan 8.240 nan 0.000 0.454 19 I N 0.676 121.247 120.570 0.001 0.000 2.226 19 I HA -0.127 4.043 4.170 -0.000 0.000 0.245 19 I C 2.266 178.477 176.117 0.156 0.000 1.100 19 I CA 1.166 62.479 61.300 0.022 0.000 1.374 19 I CB -0.394 37.590 38.000 -0.026 0.000 1.057 19 I HN 0.205 nan 8.210 nan 0.000 0.413 20 L N -0.106 121.185 121.223 0.113 0.000 2.017 20 L HA -0.207 4.133 4.340 -0.000 0.000 0.208 20 L C 2.591 179.597 176.870 0.226 0.000 1.073 20 L CA 1.140 56.063 54.840 0.138 0.000 0.745 20 L CB -0.699 41.400 42.059 0.067 0.000 0.894 20 L HN 0.087 nan 8.230 nan 0.000 0.432 21 V N -0.364 119.688 119.914 0.229 0.000 2.223 21 V HA -0.304 3.816 4.120 -0.000 0.000 0.244 21 V C 2.298 178.570 176.094 0.296 0.000 1.045 21 V CA 1.993 64.433 62.300 0.233 0.000 1.000 21 V CB -0.699 31.257 31.823 0.221 0.000 0.635 21 V HN 0.142 nan 8.190 nan 0.000 0.445 22 F N -1.034 118.984 119.950 0.112 0.000 2.063 22 F HA -0.266 4.261 4.527 -0.000 0.000 0.298 22 F C 2.178 178.053 175.800 0.126 0.000 1.105 22 F CA 2.194 60.255 58.000 0.102 0.000 1.215 22 F CB -0.934 38.124 39.000 0.096 0.000 0.972 22 F HN 0.177 nan 8.300 nan 0.000 0.483 23 W N 0.680 122.121 121.300 0.235 0.000 2.282 23 W HA -0.222 4.438 4.660 -0.000 0.000 0.325 23 W C 2.478 179.071 176.519 0.124 0.000 1.211 23 W CA 2.137 59.559 57.345 0.128 0.000 1.209 23 W CB -0.855 28.631 29.460 0.045 0.000 1.185 23 W HN -0.102 nan 8.180 nan 0.000 0.454 24 L N 0.275 121.806 121.223 0.514 0.000 2.081 24 L HA -0.216 4.124 4.340 -0.000 0.000 0.212 24 L C 2.581 179.610 176.870 0.265 0.000 1.080 24 L CA 1.513 56.587 54.840 0.389 0.000 0.754 24 L CB -1.672 40.563 42.059 0.294 0.000 0.893 24 L HN 0.305 nan 8.230 nan 0.000 0.433 25 G N -0.230 108.684 108.800 0.190 0.000 2.459 25 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.217 25 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.217 25 G C 1.549 176.498 174.900 0.081 0.000 1.183 25 G CA 1.057 46.222 45.100 0.109 0.000 0.776 25 G HN 0.217 nan 8.290 nan 0.000 0.552 26 V N -0.316 119.619 119.914 0.034 0.000 2.515 26 V HA -0.144 3.976 4.120 -0.000 0.000 0.250 26 V C 2.276 178.396 176.094 0.043 0.000 1.058 26 V CA 1.459 63.753 62.300 -0.010 0.000 1.064 26 V CB -0.654 31.114 31.823 -0.091 0.000 0.675 26 V HN 0.453 nan 8.190 nan 0.000 0.461 27 Y N 1.352 121.571 120.300 -0.135 0.000 2.274 27 Y HA -0.181 4.369 4.550 -0.000 0.000 0.290 27 Y C 2.333 178.399 175.900 0.277 0.000 1.145 27 Y CA 1.114 59.199 58.100 -0.026 0.000 1.203 27 Y CB -0.401 38.031 38.460 -0.047 0.000 0.984 27 Y HN 0.179 nan 8.280 nan 0.000 0.533 28 A N -0.936 122.061 122.820 0.294 0.000 1.854 28 A HA -0.122 4.198 4.320 -0.000 0.000 0.214 28 A C 2.342 180.018 177.584 0.154 0.000 1.192 28 A CA 1.799 53.967 52.037 0.217 0.000 0.611 28 A CB -1.284 17.807 19.000 0.152 0.000 0.832 28 A HN 0.241 nan 8.150 nan 0.000 0.442 29 V N -0.746 119.231 119.914 0.106 0.000 2.380 29 V HA -0.278 3.842 4.120 -0.000 0.000 0.251 29 V C 2.261 178.385 176.094 0.050 0.000 1.063 29 V CA 2.238 64.571 62.300 0.056 0.000 1.055 29 V CB -1.032 30.810 31.823 0.032 0.000 0.657 29 V HN 0.606 nan 8.190 nan 0.000 0.455 30 F N 0.796 120.682 119.950 -0.106 0.000 2.046 30 F HA -0.204 4.323 4.527 -0.000 0.000 0.297 30 F C 2.038 177.664 175.800 -0.290 0.000 1.123 30 F CA 1.797 59.651 58.000 -0.244 0.000 1.199 30 F CB -0.656 38.108 39.000 -0.393 0.000 0.972 30 F HN 0.166 nan 8.300 nan 0.000 0.474 31 F N 0.345 120.130 119.950 -0.275 0.000 2.293 31 F HA -0.031 4.496 4.527 -0.000 0.000 0.300 31 F C 2.464 178.117 175.800 -0.246 0.000 1.086 31 F CA 0.968 58.759 58.000 -0.349 0.000 1.375 31 F CB -1.110 37.758 39.000 -0.221 0.000 1.045 31 F HN 0.086 nan 8.300 nan 0.000 0.516 32 A N -0.172 122.644 122.820 -0.007 0.000 2.168 32 A HA -0.036 4.284 4.320 -0.000 0.000 0.215 32 A C 2.027 179.559 177.584 -0.087 0.000 1.152 32 A CA 0.810 52.831 52.037 -0.026 0.000 0.716 32 A CB -0.400 18.599 19.000 -0.002 0.000 0.794 32 A HN 0.344 nan 8.150 nan 0.000 0.465 33 R N -0.832 119.566 120.500 -0.170 0.000 2.437 33 R HA 0.177 4.517 4.340 -0.000 0.000 0.257 33 R C 1.033 177.174 176.300 -0.265 0.000 0.927 33 R CA 0.280 56.270 56.100 -0.183 0.000 1.078 33 R CB 0.583 30.789 30.300 -0.157 0.000 1.161 33 R HN 0.404 nan 8.270 nan 0.000 0.529 34 G N 0.000 108.585 108.800 -0.358 0.000 5.446 34 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 34 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 34 G CA 0.000 44.873 45.100 -0.379 0.000 0.502 34 G HN 0.000 nan 8.290 nan 0.000 0.925