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 2e76_1_G DATA FIRST_RESID 1 DATA SEQUENCE MVEPLLDGLV LGLVFATLGG LFYAAYQQYK RPNELGG 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.302 176.300 0.003 0.000 1.140 1 M CA 0.000 55.301 55.300 0.002 0.000 0.988 1 M CB 0.000 32.601 32.600 0.002 0.000 1.302 2 V N 3.728 123.644 119.914 0.003 0.000 2.901 2 V HA 0.091 4.211 4.120 0.000 0.000 0.307 2 V C 0.304 176.401 176.094 0.004 0.000 1.084 2 V CA 1.022 63.325 62.300 0.004 0.000 1.184 2 V CB 0.997 32.823 31.823 0.005 0.000 0.941 2 V HN 0.786 nan 8.190 nan 0.000 0.493 3 E N 6.742 126.945 120.200 0.005 0.000 3.108 3 E HA 0.307 4.658 4.350 0.000 0.000 0.228 3 E C -1.980 174.624 176.600 0.006 0.000 1.176 3 E CA -2.031 54.372 56.400 0.005 0.000 0.881 3 E CB 1.453 31.155 29.700 0.003 0.000 1.354 3 E HN 0.375 nan 8.360 nan 0.000 0.400 4 P HA -0.278 nan 4.420 nan 0.000 0.214 4 P C 1.589 178.895 177.300 0.011 0.000 1.099 4 P CA 1.250 64.355 63.100 0.010 0.000 0.976 4 P CB 0.143 31.848 31.700 0.008 0.000 0.774 5 L N -1.601 119.627 121.223 0.009 0.000 2.085 5 L HA -0.239 4.101 4.340 0.000 0.000 0.218 5 L C 2.482 179.358 176.870 0.010 0.000 1.080 5 L CA 1.755 56.600 54.840 0.009 0.000 0.776 5 L CB -0.908 41.155 42.059 0.007 0.000 0.891 5 L HN 0.013 nan 8.230 nan 0.000 0.437 6 L N -1.198 120.030 121.223 0.008 0.000 2.072 6 L HA -0.196 4.144 4.340 0.000 0.000 0.205 6 L C 2.046 178.921 176.870 0.009 0.000 1.079 6 L CA 1.636 56.480 54.840 0.007 0.000 0.752 6 L CB -0.578 41.484 42.059 0.004 0.000 0.906 6 L HN 0.353 nan 8.230 nan 0.000 0.436 7 D N -0.105 120.301 120.400 0.011 0.000 2.123 7 D HA -0.158 4.482 4.640 0.000 0.000 0.196 7 D C 2.001 178.317 176.300 0.027 0.000 0.992 7 D CA 1.400 55.410 54.000 0.016 0.000 0.833 7 D CB -0.437 40.372 40.800 0.016 0.000 0.954 7 D HN 0.409 nan 8.370 nan 0.000 0.455 8 G N 0.507 109.324 108.800 0.028 0.000 2.408 8 G HA2 -0.203 3.757 3.960 0.000 0.000 0.217 8 G HA3 -0.203 3.757 3.960 0.000 0.000 0.217 8 G C 1.724 176.645 174.900 0.036 0.000 1.150 8 G CA 0.216 45.338 45.100 0.038 0.000 0.776 8 G HN 0.240 nan 8.290 nan 0.000 0.542 9 L N 0.017 121.254 121.223 0.023 0.000 2.043 9 L HA -0.147 4.193 4.340 0.000 0.000 0.212 9 L C 2.975 179.854 176.870 0.015 0.000 1.075 9 L CA 0.822 55.673 54.840 0.018 0.000 0.752 9 L CB -0.246 41.819 42.059 0.010 0.000 0.891 9 L HN 0.141 nan 8.230 nan 0.000 0.432 10 V N -0.265 119.655 119.914 0.009 0.000 2.221 10 V HA -0.289 3.831 4.120 0.000 0.000 0.240 10 V C 2.250 178.336 176.094 -0.013 0.000 1.041 10 V CA 1.841 64.136 62.300 -0.010 0.000 0.991 10 V CB -0.410 31.403 31.823 -0.016 0.000 0.634 10 V HN 0.305 nan 8.190 nan 0.000 0.450 11 L N 0.318 121.551 121.223 0.018 0.000 2.013 11 L HA -0.174 4.166 4.340 0.000 0.000 0.212 11 L C 2.644 179.610 176.870 0.161 0.000 1.073 11 L CA 1.968 56.846 54.840 0.063 0.000 0.753 11 L CB -1.752 40.456 42.059 0.249 0.000 0.890 11 L HN 0.539 nan 8.230 nan 0.000 0.432 12 G N 1.066 109.950 108.800 0.139 0.000 2.721 12 G HA2 -0.305 3.655 3.960 0.000 0.000 0.218 12 G HA3 -0.305 3.655 3.960 0.000 0.000 0.218 12 G C 1.548 176.513 174.900 0.108 0.000 1.265 12 G CA 1.399 46.576 45.100 0.128 0.000 0.796 12 G HN 0.277 nan 8.290 nan 0.000 0.620 13 L N -0.142 121.110 121.223 0.047 0.000 2.027 13 L HA -0.067 4.273 4.340 0.000 0.000 0.206 13 L C 3.011 179.880 176.870 -0.002 0.000 1.074 13 L CA 0.540 55.395 54.840 0.026 0.000 0.745 13 L CB -0.930 41.133 42.059 0.007 0.000 0.898 13 L HN 0.128 nan 8.230 nan 0.000 0.433 14 V N 0.261 120.130 119.914 -0.075 0.000 2.225 14 V HA -0.397 3.723 4.120 0.000 0.000 0.252 14 V C 2.293 178.289 176.094 -0.164 0.000 1.055 14 V CA 2.559 64.745 62.300 -0.189 0.000 1.032 14 V CB -0.668 30.922 31.823 -0.390 0.000 0.655 14 V HN 0.210 nan 8.190 nan 0.000 0.458 15 F N 0.353 120.319 119.950 0.027 0.000 2.011 15 F HA -0.225 4.302 4.527 0.000 0.000 0.296 15 F C 2.519 178.340 175.800 0.035 0.000 1.144 15 F CA 1.676 59.696 58.000 0.034 0.000 1.185 15 F CB -1.182 37.830 39.000 0.020 0.000 0.961 15 F HN 0.165 nan 8.300 nan 0.000 0.485 16 A N -0.759 122.205 122.820 0.241 0.000 2.144 16 A HA -0.300 4.020 4.320 0.000 0.000 0.225 16 A C 1.970 179.611 177.584 0.096 0.000 1.181 16 A CA 2.636 54.748 52.037 0.125 0.000 0.680 16 A CB -1.273 17.776 19.000 0.082 0.000 0.819 16 A HN 0.517 nan 8.150 nan 0.000 0.485 17 T N -1.276 113.332 114.554 0.090 0.000 3.111 17 T HA 0.187 4.537 4.350 0.000 0.000 0.236 17 T C 1.724 176.477 174.700 0.088 0.000 0.984 17 T CA 0.405 62.543 62.100 0.063 0.000 1.195 17 T CB -0.349 68.531 68.868 0.020 0.000 0.929 17 T HN 0.290 nan 8.240 nan 0.000 0.431 18 L N 1.280 122.560 121.223 0.096 0.000 2.095 18 L HA -0.284 4.056 4.340 0.000 0.000 0.229 18 L C 2.557 179.645 176.870 0.365 0.000 1.097 18 L CA 1.891 56.855 54.840 0.208 0.000 0.813 18 L CB -1.505 40.694 42.059 0.233 0.000 0.907 18 L HN 0.450 nan 8.230 nan 0.000 0.445 19 G N -0.506 108.458 108.800 0.274 0.000 2.911 19 G HA2 -0.298 3.662 3.960 0.000 0.000 0.193 19 G HA3 -0.298 3.662 3.960 0.000 0.000 0.193 19 G C 1.348 176.389 174.900 0.235 0.000 1.364 19 G CA 0.966 46.198 45.100 0.220 0.000 0.798 19 G HN 0.523 nan 8.290 nan 0.000 0.749 20 G N -0.325 108.564 108.800 0.150 0.000 2.773 20 G HA2 -0.216 3.744 3.960 0.000 0.000 0.224 20 G HA3 -0.216 3.744 3.960 0.000 0.000 0.224 20 G C 1.633 176.679 174.900 0.243 0.000 1.078 20 G CA 1.455 46.670 45.100 0.193 0.000 0.724 20 G HN 0.323 nan 8.290 nan 0.000 0.620 21 L N -0.282 121.040 121.223 0.164 0.000 1.960 21 L HA 0.242 4.583 4.340 0.000 0.000 0.209 21 L C 2.689 179.596 176.870 0.062 0.000 1.090 21 L CA 1.358 56.226 54.840 0.047 0.000 0.759 21 L CB -1.267 40.743 42.059 -0.082 0.000 0.892 21 L HN 0.271 nan 8.230 nan 0.000 0.436 22 F N -1.103 118.901 119.950 0.091 0.000 2.106 22 F HA -0.397 4.130 4.527 0.000 0.000 0.299 22 F C 2.549 178.429 175.800 0.133 0.000 1.082 22 F CA 2.320 60.375 58.000 0.091 0.000 1.244 22 F CB -1.109 37.933 39.000 0.071 0.000 0.997 22 F HN 0.280 nan 8.300 nan 0.000 0.486 23 Y N 0.669 121.105 120.300 0.228 0.000 2.274 23 Y HA -0.130 4.420 4.550 0.000 0.000 0.290 23 Y C 2.192 178.192 175.900 0.166 0.000 1.145 23 Y CA 0.970 59.147 58.100 0.129 0.000 1.203 23 Y CB -0.387 38.102 38.460 0.048 0.000 0.984 23 Y HN -0.013 nan 8.280 nan 0.000 0.533 24 A N 0.651 123.533 122.820 0.102 0.000 2.016 24 A HA 0.103 4.423 4.320 0.000 0.000 0.217 24 A C 2.207 179.785 177.584 -0.010 0.000 1.162 24 A CA 0.954 52.950 52.037 -0.067 0.000 0.662 24 A CB -1.152 17.886 19.000 0.062 0.000 0.812 24 A HN 0.600 nan 8.150 nan 0.000 0.450 25 A N -2.186 120.678 122.820 0.074 0.000 2.248 25 A HA 0.143 4.463 4.320 0.000 0.000 0.210 25 A C 1.605 179.257 177.584 0.112 0.000 1.174 25 A CA 1.329 53.414 52.037 0.081 0.000 0.750 25 A CB -0.475 18.567 19.000 0.069 0.000 0.780 25 A HN 0.759 nan 8.150 nan 0.000 0.478 26 Y N -1.464 118.800 120.300 -0.060 0.000 2.891 26 Y HA 0.070 4.620 4.550 0.000 0.000 0.228 26 Y C 2.077 177.942 175.900 -0.058 0.000 1.000 26 Y CA 0.840 58.903 58.100 -0.061 0.000 1.491 26 Y CB -0.314 38.081 38.460 -0.109 0.000 1.394 26 Y HN 0.239 nan 8.280 nan 0.000 0.477 27 Q N 0.263 120.162 119.800 0.166 0.000 2.498 27 Q HA -0.354 3.987 4.340 0.000 0.000 0.219 27 Q C 1.349 177.329 176.000 -0.035 0.000 1.000 27 Q CA 2.311 58.093 55.803 -0.033 0.000 0.950 27 Q CB -0.007 28.533 28.738 -0.329 0.000 0.926 27 Q HN 0.644 nan 8.270 nan 0.000 0.461 28 Q N -1.885 117.904 119.800 -0.018 0.000 2.445 28 Q HA -0.012 4.328 4.340 0.000 0.000 0.257 28 Q C 0.500 176.499 176.000 -0.001 0.000 0.806 28 Q CA 0.074 55.872 55.803 -0.007 0.000 0.987 28 Q CB 0.361 29.106 28.738 0.012 0.000 1.248 28 Q HN 0.520 nan 8.270 nan 0.000 0.542 29 Y N 1.103 121.312 120.300 -0.152 0.000 2.487 29 Y HA 0.078 4.628 4.550 0.000 0.000 0.339 29 Y C 0.962 176.715 175.900 -0.244 0.000 1.191 29 Y CA 0.812 58.809 58.100 -0.173 0.000 1.279 29 Y CB 0.200 38.542 38.460 -0.196 0.000 1.122 29 Y HN -0.139 nan 8.280 nan 0.000 0.500 30 K N -0.419 119.897 120.400 -0.140 0.000 2.604 30 K HA 0.132 4.452 4.320 0.000 0.000 0.201 30 K C 0.592 177.126 176.600 -0.110 0.000 1.733 30 K CA -0.058 56.135 56.287 -0.158 0.000 1.115 30 K CB 0.417 32.816 32.500 -0.167 0.000 1.532 30 K HN 0.173 nan 8.250 nan 0.000 0.595 31 R N 2.088 122.540 120.500 -0.081 0.000 2.702 31 R HA 0.137 4.477 4.340 0.000 0.000 0.314 31 R C -2.139 174.123 176.300 -0.064 0.000 1.152 31 R CA -1.451 54.617 56.100 -0.054 0.000 1.097 31 R CB 0.054 30.337 30.300 -0.028 0.000 1.343 31 R HN -0.009 nan 8.270 nan 0.000 0.575 32 P HA -0.084 nan 4.420 nan 0.000 0.277 32 P C -0.052 177.208 177.300 -0.067 0.000 1.269 32 P CA 0.240 63.277 63.100 -0.105 0.000 0.840 32 P CB 0.495 32.101 31.700 -0.156 0.000 1.156 33 N N -1.972 116.690 118.700 -0.062 0.000 3.841 33 N HA -0.257 4.483 4.740 0.000 0.000 0.224 33 N C -0.897 174.595 175.510 -0.030 0.000 0.190 33 N CA 2.181 55.204 53.050 -0.045 0.000 3.178 33 N CB -1.865 36.593 38.487 -0.047 0.000 1.264 33 N HN 0.560 nan 8.380 nan 0.000 0.308 34 E N 2.226 122.409 120.200 -0.027 0.000 2.608 34 E HA -0.190 4.160 4.350 0.000 0.000 0.357 34 E C 1.297 177.888 176.600 -0.015 0.000 0.695 34 E CA 1.640 58.029 56.400 -0.019 0.000 1.277 34 E CB -0.701 28.990 29.700 -0.014 0.000 0.662 34 E HN 0.809 nan 8.360 nan 0.000 0.433 35 L N -0.770 120.446 121.223 -0.013 0.000 4.982 35 L HA -0.279 4.061 4.340 0.000 0.000 0.402 35 L C 1.021 177.883 176.870 -0.012 0.000 0.863 35 L CA 1.007 55.841 54.840 -0.010 0.000 1.876 35 L CB -2.414 39.640 42.059 -0.008 0.000 1.554 35 L HN 1.139 nan 8.230 nan 0.000 0.603 36 G N -0.366 108.425 108.800 -0.015 0.000 2.455 36 G HA2 0.431 4.391 3.960 0.000 0.000 0.169 36 G HA3 0.431 4.391 3.960 0.000 0.000 0.169 36 G C 0.730 175.620 174.900 -0.016 0.000 1.074 36 G CA 0.137 45.228 45.100 -0.016 0.000 0.796 36 G HN 1.981 nan 8.290 nan 0.000 0.489 37 G N 0.000 108.789 108.800 -0.018 0.000 5.446 37 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 37 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 37 G CA 0.000 45.090 45.100 -0.018 0.000 0.502 37 G HN 0.000 nan 8.290 nan 0.000 0.925